N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C24H28N4O4 — CID 42507311

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC
InChIInChI=1S/C24H28N4O4/c1-31-21-8-7-16(13-22(21)32-2)9-11-25-23(29)14-26-24(30)28-12-10-18-17-5-3-4-6-19(17)27-20(18)15-28/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCRQNESVLZZWBEL-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.61
Rot. Bonds7

About N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42507311) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42507311
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC
InChIInChI=1S/C24H28N4O4/c1-31-21-8-7-16(13-22(21)32-2)9-11-25-23(29)14-26-24(30)28-12-10-18-17-5-3-4-6-19(17)27-20(18)15-28/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCRQNESVLZZWBEL-UHFFFAOYSA-N
XLogP2.61
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 127253642
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506966
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
6-chloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570450
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506552
3-(3,4-dimethoxyphenyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84582066
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090091

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42507311) is N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc(CCNC(=O)CNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is CRQNESVLZZWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-31-21-8-7-16(13-22(21)32-2)9-11-25-23(29)14-26-24(30)28-12-10-18-17-5-3-4-6-19(17)27-20(18)15-28/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).