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

C56H50N10O7 — CID 159390411

IUPACN-(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
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.NCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12.O=C(O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2.C14H14N4O.C14H12N2O2.C12H8N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14;15-5-6-16-14(19)12-7-10-9-3-1-2-4-11(9)18-13(10)8-17-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h4-7,9-10,18H,2-3,8H2,1H3;1-4,7-8,18H,5-6,15H2,(H,16,19);3-8,16H,2H2,1H3;1-6,14H,(H,15,16)
InChIKeyLMAQAIZIJKJELA-UHFFFAOYSA-N
MW975.08 g/mol
LogP10.38
Rot. Bonds10

About 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

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 (PubChem CID 159390411) has the molecular formula C56H50N10O7 and a molecular weight of 975.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159390411
Molecular FormulaC56H50N10O7
Molecular Weight975.08 g/mol
Exact Mass974.39
IUPAC NameN-(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
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.NCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12.O=C(O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2.C14H14N4O.C14H12N2O2.C12H8N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14;15-5-6-16-14(19)12-7-10-9-3-1-2-4-11(9)18-13(10)8-17-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h4-7,9-10,18H,2-3,8H2,1H3;1-4,7-8,18H,5-6,15H2,(H,16,19);3-8,16H,2H2,1H3;1-6,14H,(H,15,16)
InChIKeyLMAQAIZIJKJELA-UHFFFAOYSA-N
XLogP10.38
TPSA259.74 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.08
LogP ≤ 510.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377565
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
4-{[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10770447
1,4-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)buta-1,3-diyne
CID 52949287
Lycogarubicacid methyl ester
CID 11338520
ethyl 5-{2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377425
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(3-pyridinyl)-, ethyl ester
CID 5749115
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606551
Methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102040879
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(3-pyridinyl)-, propyl ester
CID 5749116
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(3-pyridinyl)-, 1-methylethyl ester
CID 5749117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.NCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12.O=C(O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 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?
The InChIKey is LMAQAIZIJKJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C14H14N4O.C14H12N2O2.C12H8N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14;15-5-6-16-14(19)12-7-10-9-3-1-2-4-11(9)18-13(10)8-17-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h4-7,9-10,18H,2-3,8H2,1H3;1-4,7-8,18H,5-6,15H2,(H,16,19);3-8,16H,2H2,1H3;1-6,14H,(H,15,16).
What are the key properties of 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?
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 has a molecular weight of 975.08 g/mol, XLogP of 10.38, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159390411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).