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

C30H30N4O2 — CID 3465979

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3
InChIKeyCCVGPSSIPPYTFZ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.30
Rot. Bonds4

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

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 3465979) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID3465979
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3
InChIKeyCCVGPSSIPPYTFZ-UHFFFAOYSA-N
XLogP5.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of (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 3465979) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is CCVGPSSIPPYTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 478.60 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 3465979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).