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

C24H29N3O3 — CID 127253642

IUPACN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CCc3c([nH]c4ccccc34)C2)C(C)C)cc1OC
InChIInChI=1S/C24H29N3O3/c1-15(2)23(16-9-10-21(29-3)22(13-16)30-4)26-24(28)27-12-11-18-17-7-5-6-8-19(17)25-20(18)14-27/h5-10,13,15,23,25H,11-12,14H2,1-4H3,(H,26,28)
InChIKeyDEFSFASOKJKJBR-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.65
Rot. Bonds5

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

N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 127253642) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID127253642
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CCc3c([nH]c4ccccc34)C2)C(C)C)cc1OC
InChIInChI=1S/C24H29N3O3/c1-15(2)23(16-9-10-21(29-3)22(13-16)30-4)26-24(28)27-12-11-18-17-7-5-6-8-19(17)25-20(18)14-27/h5-10,13,15,23,25H,11-12,14H2,1-4H3,(H,26,28)
InChIKeyDEFSFASOKJKJBR-UHFFFAOYSA-N
XLogP4.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 119069157
N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 125431694
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113593
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid
CID 99997108

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 127253642) is N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc(C(NC(=O)N2CCc3c([nH]c4ccccc34)C2)C(C)C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is DEFSFASOKJKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15(2)23(16-9-10-21(29-3)22(13-16)30-4)26-24(28)27-12-11-18-17-7-5-6-8-19(17)25-20(18)14-27/h5-10,13,15,23,25H,11-12,14H2,1-4H3,(H,26,28).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 127253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).