bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride

C107H120ClN17O11 — CID 158685459

IUPACbis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CCOC(=O)c1nccc2c1[nH]c1ccccc12.CCOC(=O)c1nccc2c1[nH]c1ccccc12.Cl.NCCc1c[nH]c2ccccc12.O=C1CCCc2cccnc21.O=Cc1nccc2c1[nH]c1ccccc12.O=Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/2C18H29N3O2.2C14H12N2O2.2C12H8N2O.C10H12N2.C9H9NO.ClH/c2*1-18(2,3)23-17(22)21-12-5-4-11-19-15-10-6-8-14-9-7-13-20-16(14)15;2*1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12;2*15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12;11-6-5-8-7-12-10-4-2-1-3-9(8)10;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7,9,13,15,19H,4-6,8,10-12H2,1-3H3,(H,21,22);2*3-8,16H,2H2,1H3;2*1-7,14H;1-4,7,12H,5-6,11H2;2,4,6H,1,3,5H2;1H
InChIKeyXVXCQLOUHUAMBH-UHFFFAOYSA-N
MW1855.70 g/mol
LogP21.24
Rot. Bonds20

About bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride

bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride (PubChem CID 158685459) has the molecular formula C107H120ClN17O11 and a molecular weight of 1855.70 g/mol. Its IUPAC name is bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride.

Molecular Properties

Compound Namebis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride
PubChem CID158685459
Molecular FormulaC107H120ClN17O11
Molecular Weight1855.70 g/mol
Exact Mass1853.90
IUPAC Namebis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CCOC(=O)c1nccc2c1[nH]c1ccccc12.CCOC(=O)c1nccc2c1[nH]c1ccccc12.Cl.NCCc1c[nH]c2ccccc12.O=C1CCCc2cccnc21.O=Cc1nccc2c1[nH]c1ccccc12.O=Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/2C18H29N3O2.2C14H12N2O2.2C12H8N2O.C10H12N2.C9H9NO.ClH/c2*1-18(2,3)23-17(22)21-12-5-4-11-19-15-10-6-8-14-9-7-13-20-16(14)15;2*1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12;2*15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12;11-6-5-8-7-12-10-4-2-1-3-9(8)10;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7,9,13,15,19H,4-6,8,10-12H2,1-3H3,(H,21,22);2*3-8,16H,2H2,1H3;2*1-7,14H;1-4,7,12H,5-6,11H2;2,4,6H,1,3,5H2;1H
InChIKeyXVXCQLOUHUAMBH-UHFFFAOYSA-N
XLogP21.24
TPSA399.73 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001855.70
LogP ≤ 521.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride with MolForge

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Related Compounds

tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate;6,7-dihydro-5H-quinolin-8-one;2-(1H-indol-3-yl)ethanamine;9H-pyrido[3,4-b]indole-1-carbaldehyde;bis(1-(9H-pyrido[3,4-b]indol-1-yl)ethanone);hydrochloride
CID 157615579
3,4-diaminobenzoic acid;1,2-dipyridin-2-ylethane-1,2-dione;(2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid;2,3-dipyridin-2-ylquinoxaline-6-carboxylic acid;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 157727742
2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 158021613
ethyl 6-(1H-indole-3-carbonyl)pyridine-2-carboxylate;6-(1H-indole-3-carbonyl)-N,N-dimethylpyridine-2-carboxamide;1-[6-(1H-indole-3-carbonyl)-2-pyridinyl]ethanone;1H-indol-3-yl-(6-methoxy-2-pyridinyl)methanone;1H-indol-3-yl(pyridin-2-yl)methanone;methyl 6-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 158073500
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 158194959
tert-butyl N-[[6-[(2-aminophenyl)carbamoyl]-1-methylindol-3-yl]methyl]-N-(4-morpholin-4-ylphenyl)carbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 1-methyl-3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]methyl]indole-6-carboxylate;methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]methyl]-1H-indole-6-carboxylate;methyl 3-[(4-morpholin-4-ylanilino)methyl]-1H-indole-6-carboxylate;4-morpholin-4-ylaniline
CID 158365915
bis(4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid);methyl 3-(1H-indol-3-yl)-2-[[2-[4-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate;bis(2-pyridin-2-ylpyridine);ruthenium
CID 158480461
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 158889594
cyclohexyl 6-(1H-indole-3-carbonyl)pyridine-2-carboxylate;tris(1H-indol-3-yl-(6-methyl-2-pyridinyl)methanone);1H-indol-3-yl-(6-morpholin-4-yl-2-pyridinyl)methanone;propan-2-yl 6-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 159113527
N-(2-aminoethyl)-9H-pyrido[3,4-b]indole-3-carboxamide;butyl 9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 159390411
2-amino-3-(1H-indol-3-yl)propanoic acid;ethyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 159489180
(5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)
CID 159749937

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride?
The IUPAC name of bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride (CID 158685459) is bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride.
What is the SMILES notation for bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride?
The canonical SMILES for bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride is CC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CC(C)(C)OC(=O)NCCCCNC1CCCc2cccnc21.CCOC(=O)c1nccc2c1[nH]c1ccccc12.CCOC(=O)c1nccc2c1[nH]c1ccccc12.Cl.NCCc1c[nH]c2ccccc12.O=C1CCCc2cccnc21.O=Cc1nccc2c1[nH]c1ccccc12.O=Cc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride?
The InChIKey is XVXCQLOUHUAMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29N3O2.2C14H12N2O2.2C12H8N2O.C10H12N2.C9H9NO.ClH/c2*1-18(2,3)23-17(22)21-12-5-4-11-19-15-10-6-8-14-9-7-13-20-16(14)15;2*1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12;2*15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12;11-6-5-8-7-12-10-4-2-1-3-9(8)10;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7,9,13,15,19H,4-6,8,10-12H2,1-3H3,(H,21,22);2*3-8,16H,2H2,1H3;2*1-7,14H;1-4,7,12H,5-6,11H2;2,4,6H,1,3,5H2;1H.
What are the key properties of bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride?
bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride has a molecular weight of 1855.70 g/mol, XLogP of 21.24, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butyl]carbamate);6,7-dihydro-5H-quinolin-8-one;bis(ethyl 9H-pyrido[3,4-b]indole-1-carboxylate);2-(1H-indol-3-yl)ethanamine;bis(9H-pyrido[3,4-b]indole-1-carbaldehyde);hydrochloride is sourced from PubChem (CID 158685459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).