(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C23H19ClN4O — CID 42217301

IUPAC(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)n1
InChIInChI=1S/C23H19ClN4O/c1-14-5-4-8-19(26-14)22-21-17(16-6-2-3-7-18(16)27-21)10-12-28(22)23(29)15-9-11-25-20(24)13-15/h2-9,11,13,22,27H,10,12H2,1H3/t22-/m0/s1
InChIKeyHOCCLOOCDDBDBD-QFIPXVFZSA-N
MW402.89 g/mol
LogP4.71
Rot. Bonds2

About (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 42217301) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID42217301
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)n1
InChIInChI=1S/C23H19ClN4O/c1-14-5-4-8-19(26-14)22-21-17(16-6-2-3-7-18(16)27-21)10-12-28(22)23(29)15-9-11-25-20(24)13-15/h2-9,11,13,22,27H,10,12H2,1H3/t22-/m0/s1
InChIKeyHOCCLOOCDDBDBD-QFIPXVFZSA-N
XLogP4.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylfuran-3-yl)-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45224689
[5-(methoxymethyl)furan-2-yl]-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45171661
[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45196114
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42099883
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45174221
(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502306
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 42217301) is (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)n1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is HOCCLOOCDDBDBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClN4O/c1-14-5-4-8-19(26-14)22-21-17(16-6-2-3-7-18(16)27-21)10-12-28(22)23(29)15-9-11-25-20(24)13-15/h2-9,11,13,22,27H,10,12H2,1H3/t22-/m0/s1.
What are the key properties of (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 402.89 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 42217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).