[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone

C29H27ClN4O — CID 4603388

IUPAC[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O/c1-19-8-13-26-23(16-19)24-17-32(2)15-14-27(24)34(26)29(35)25-18-33(22-6-4-3-5-7-22)31-28(25)20-9-11-21(30)12-10-20/h3-13,16,18,24,27H,14-15,17H2,1-2H3
InChIKeyBKJKUXDFLNNHRO-UHFFFAOYSA-N
MW483.02 g/mol
LogP5.95
Rot. Bonds3

About [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone (PubChem CID 4603388) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
PubChem CID4603388
Molecular FormulaC29H27ClN4O
Molecular Weight483.02 g/mol
Exact Mass482.19
IUPAC Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O/c1-19-8-13-26-23(16-19)24-17-32(2)15-14-27(24)34(26)29(35)25-18-33(22-6-4-3-5-7-22)31-28(25)20-9-11-21(30)12-10-20/h3-13,16,18,24,27H,14-15,17H2,1-2H3
InChIKeyBKJKUXDFLNNHRO-UHFFFAOYSA-N
XLogP5.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 2316359
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 124536090
[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 6596816
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone (CID 4603388) is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The InChIKey is BKJKUXDFLNNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O/c1-19-8-13-26-23(16-19)24-17-32(2)15-14-27(24)34(26)29(35)25-18-33(22-6-4-3-5-7-22)31-28(25)20-9-11-21(30)12-10-20/h3-13,16,18,24,27H,14-15,17H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone has a molecular weight of 483.02 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone is sourced from PubChem (CID 4603388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).