N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C28H33N5O2 — CID 42506593

IUPACN-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCCCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H33N5O2/c34-27(29-16-13-20-18-31-24-10-5-3-8-21(20)24)12-2-1-7-15-30-28(35)33-17-14-23-22-9-4-6-11-25(22)32-26(23)19-33/h3-6,8-11,18,31-32H,1-2,7,12-17,19H2,(H,29,34)(H,30,35)
InChIKeyARGMFMKUOGNLQQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.64
Rot. Bonds9

About N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42506593) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42506593
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCCCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H33N5O2/c34-27(29-16-13-20-18-31-24-10-5-3-8-21(20)24)12-2-1-7-15-30-28(35)33-17-14-23-22-9-4-6-11-25(22)32-26(23)19-33/h3-6,8-11,18,31-32H,1-2,7,12-17,19H2,(H,29,34)(H,30,35)
InChIKeyARGMFMKUOGNLQQ-UHFFFAOYSA-N
XLogP4.64
TPSA93.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
6-chloro-N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569414
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29111780
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507400
N-[2-(1H-indol-3-yl)ethyl]-6-pyrrol-1-ylhexanamide
CID 127253981
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42506593) is N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCCCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ARGMFMKUOGNLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c34-27(29-16-13-20-18-31-24-10-5-3-8-21(20)24)12-2-1-7-15-30-28(35)33-17-14-23-22-9-4-6-11-25(22)32-26(23)19-33/h3-6,8-11,18,31-32H,1-2,7,12-17,19H2,(H,29,34)(H,30,35).
What are the key properties of N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42506593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).