bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride

C46H53ClF3N7O2 — CID 158332570

IUPACbis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCCC3=O.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cl.NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C13H16N2.C13H13NO.C7H7F3N2O.ClH/c2*1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12;1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h2*5-7,11,15H,2-4,14H2,1H3;5-7,14H,2-4H2,1H3;1-4,12H,11H2;1H
InChIKeyMDKJLWDPJYFASY-UHFFFAOYSA-N
MW828.42 g/mol
LogP10.91
Rot. Bonds2

About bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride

bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride (PubChem CID 158332570) has the molecular formula C46H53ClF3N7O2 and a molecular weight of 828.42 g/mol. Its IUPAC name is bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride.

Molecular Properties

Compound Namebis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
PubChem CID158332570
Molecular FormulaC46H53ClF3N7O2
Molecular Weight828.42 g/mol
Exact Mass827.39
IUPAC Namebis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCCC3=O.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cl.NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C13H16N2.C13H13NO.C7H7F3N2O.ClH/c2*1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12;1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h2*5-7,11,15H,2-4,14H2,1H3;5-7,14H,2-4H2,1H3;1-4,12H,11H2;1H
InChIKeyMDKJLWDPJYFASY-UHFFFAOYSA-N
XLogP10.91
TPSA163.76 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.42
LogP ≤ 510.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 57617391
(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 67292454
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
CID 87971515
bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 160335247
5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide
CID 160716646
1,5-Dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide
CID 159787896
N-[(2S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 160265194
bis((8-amino-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanol);6-(hydroxymethyl)-2,3,4,9-tetrahydrocarbazol-1-one;(4-methoxyphenyl)hydrazine;trihydrochloride
CID 161474427

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The IUPAC name of bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride (CID 158332570) is bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride.
What is the SMILES notation for bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The canonical SMILES for bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride is Cc1ccc2[nH]c3c(c2c1)CCCC3=O.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cc1ccc2[nH]c3c(c2c1)CCCC3N.Cl.NNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
The InChIKey is MDKJLWDPJYFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N2.C13H13NO.C7H7F3N2O.ClH/c2*1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12;1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11;8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h2*5-7,11,15H,2-4,14H2,1H3;5-7,14H,2-4H2,1H3;1-4,12H,11H2;1H.
What are the key properties of bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride?
bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride has a molecular weight of 828.42 g/mol, XLogP of 10.91, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride is sourced from PubChem (CID 158332570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).