acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride

C99H128Br4ClFN14O4 — CID 157181701

IUPACacetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride
SMILESBrc1ccc(NN=C2CCCCC2)cc1.Brc1ccc2[nH]c3c(c2c1)CCCC3.CC(=O)O.CCn1c2c(c3cc(Br)ccc31)CCCC2.CCn1c2c(c3cc(C=O)ccc31)CCCC2.CCn1c2c(c3cc(CN4CCCC(c5ccn[nH]5)C4)ccc31)CCCC2.Cl.NNc1ccc(Br)cc1.O=C1CCCCC1.[2H]CF.c1cc(C2CCCNC2)[nH]n1
InChIInChI=1S/C23H30N4.C15H17NO.C14H16BrN.C12H15BrN2.C12H12BrN.C8H13N3.C6H7BrN2.C6H10O.C2H4O2.CH3F.ClH/c1-2-27-22-8-4-3-7-19(22)20-14-17(9-10-23(20)27)15-26-13-5-6-18(16-26)21-11-12-24-25-21;1-2-16-14-6-4-3-5-12(14)13-9-11(10-17)7-8-15(13)16;1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-7(6-9-4-1)8-3-5-10-11-8;7-5-1-3-6(9-8)4-2-5;7-6-4-2-1-3-5-6;1-2(3)4;1-2;/h9-12,14,18H,2-8,13,15-16H2,1H3,(H,24,25);7-10H,2-6H2,1H3;7-9H,2-6H2,1H3;6-9,15H,1-5H2;5-7,14H,1-4H2;3,5,7,9H,1-2,4,6H2,(H,10,11);1-4,9H,8H2;1-5H2;1H3,(H,3,4);1H3;1H/i;;;;;;;;;1D;
InChIKeyZIIAOBOGZMEZSO-VRTHQISOSA-N
MW1953.28 g/mol
LogP25.52
Rot. Bonds11

About acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride

acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride (PubChem CID 157181701) has the molecular formula C99H128Br4ClFN14O4 and a molecular weight of 1953.28 g/mol. Its IUPAC name is acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride.

Molecular Properties

Compound Nameacetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride
PubChem CID157181701
Molecular FormulaC99H128Br4ClFN14O4
Molecular Weight1953.28 g/mol
Exact Mass1947.67
IUPAC Nameacetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride
SMILESBrc1ccc(NN=C2CCCCC2)cc1.Brc1ccc2[nH]c3c(c2c1)CCCC3.CC(=O)O.CCn1c2c(c3cc(Br)ccc31)CCCC2.CCn1c2c(c3cc(C=O)ccc31)CCCC2.CCn1c2c(c3cc(CN4CCCC(c5ccn[nH]5)C4)ccc31)CCCC2.Cl.NNc1ccc(Br)cc1.O=C1CCCCC1.[2H]CF.c1cc(C2CCCNC2)[nH]n1
InChIInChI=1S/C23H30N4.C15H17NO.C14H16BrN.C12H15BrN2.C12H12BrN.C8H13N3.C6H7BrN2.C6H10O.C2H4O2.CH3F.ClH/c1-2-27-22-8-4-3-7-19(22)20-14-17(9-10-23(20)27)15-26-13-5-6-18(16-26)21-11-12-24-25-21;1-2-16-14-6-4-3-5-12(14)13-9-11(10-17)7-8-15(13)16;1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-7(6-9-4-1)8-3-5-10-11-8;7-5-1-3-6(9-8)4-2-5;7-6-4-2-1-3-5-6;1-2(3)4;1-2;/h9-12,14,18H,2-8,13,15-16H2,1H3,(H,24,25);7-10H,2-6H2,1H3;7-9H,2-6H2,1H3;6-9,15H,1-5H2;5-7,14H,1-4H2;3,5,7,9H,1-2,4,6H2,(H,10,11);1-4,9H,8H2;1-5H2;1H3,(H,3,4);1H3;1H/i;;;;;;;;;1D;
InChIKeyZIIAOBOGZMEZSO-VRTHQISOSA-N
XLogP25.52
TPSA237.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001953.28
LogP ≤ 525.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride with MolForge

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Related Compounds

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CID 157341033
dipotassium;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydride;hydroxylamine;methane;1-methylindazole-5-carbaldehyde;oxido formate
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5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole
CID 158151177
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate
CID 158402545
tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride
CID 159188707
tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride
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2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide
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5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
CID 162031099
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 162204210

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride?
The IUPAC name of acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride (CID 157181701) is acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride.
What is the SMILES notation for acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride?
The canonical SMILES for acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride is Brc1ccc(NN=C2CCCCC2)cc1.Brc1ccc2[nH]c3c(c2c1)CCCC3.CC(=O)O.CCn1c2c(c3cc(Br)ccc31)CCCC2.CCn1c2c(c3cc(C=O)ccc31)CCCC2.CCn1c2c(c3cc(CN4CCCC(c5ccn[nH]5)C4)ccc31)CCCC2.Cl.NNc1ccc(Br)cc1.O=C1CCCCC1.[2H]CF.c1cc(C2CCCNC2)[nH]n1.
What is the InChIKey of acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride?
The InChIKey is ZIIAOBOGZMEZSO-VRTHQISOSA-N. The full InChI is InChI=1S/C23H30N4.C15H17NO.C14H16BrN.C12H15BrN2.C12H12BrN.C8H13N3.C6H7BrN2.C6H10O.C2H4O2.CH3F.ClH/c1-2-27-22-8-4-3-7-19(22)20-14-17(9-10-23(20)27)15-26-13-5-6-18(16-26)21-11-12-24-25-21;1-2-16-14-6-4-3-5-12(14)13-9-11(10-17)7-8-15(13)16;1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-7(6-9-4-1)8-3-5-10-11-8;7-5-1-3-6(9-8)4-2-5;7-6-4-2-1-3-5-6;1-2(3)4;1-2;/h9-12,14,18H,2-8,13,15-16H2,1H3,(H,24,25);7-10H,2-6H2,1H3;7-9H,2-6H2,1H3;6-9,15H,1-5H2;5-7,14H,1-4H2;3,5,7,9H,1-2,4,6H2,(H,10,11);1-4,9H,8H2;1-5H2;1H3,(H,3,4);1H3;1H/i;;;;;;;;;1D;.
What are the key properties of acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride?
acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride has a molecular weight of 1953.28 g/mol, XLogP of 25.52, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride is sourced from PubChem (CID 157181701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).