4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide

C24H22N4O — CID 139446855

IUPAC4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)Nc3ccccn3)cc2)N1
InChIInChI=1S/C24H22N4O/c1-15-14-19-18-6-2-3-7-20(18)27-23(19)22(26-15)16-9-11-17(12-10-16)24(29)28-21-8-4-5-13-25-21/h2-13,15,22,26-27H,14H2,1H3,(H,25,28,29)/t15-,22+/m0/s1
InChIKeyAHSFDTHQDHXHOD-OYHNWAKOSA-N
MW382.47 g/mol
LogP4.44
Rot. Bonds3

About 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide

4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 139446855) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID139446855
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)Nc3ccccn3)cc2)N1
InChIInChI=1S/C24H22N4O/c1-15-14-19-18-6-2-3-7-20(18)27-23(19)22(26-15)16-9-11-17(12-10-16)24(29)28-21-8-4-5-13-25-21/h2-13,15,22,26-27H,14H2,1H3,(H,25,28,29)/t15-,22+/m0/s1
InChIKeyAHSFDTHQDHXHOD-OYHNWAKOSA-N
XLogP4.44
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
CID 177311349
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
N-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxamide
CID 11644941
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 139431806
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431916

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide (CID 139446855) is 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide is C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(=O)Nc3ccccn3)cc2)N1.
What is the InChIKey of 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is AHSFDTHQDHXHOD-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H22N4O/c1-15-14-19-18-6-2-3-7-20(18)27-23(19)22(26-15)16-9-11-17(12-10-16)24(29)28-21-8-4-5-13-25-21/h2-13,15,22,26-27H,14H2,1H3,(H,25,28,29)/t15-,22+/m0/s1.
What are the key properties of 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide?
4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 382.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139446855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).