1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

C40H34N4 — CID 58663512

IUPAC1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)CCN1C
InChIInChI=1S/C40H34N4/c1-28-39-35(26-27-42(28)2)34-20-12-13-21-36(34)43(39)32-22-24-33(25-23-32)44-40(31-18-10-5-11-19-31)37(29-14-6-3-7-15-29)38(41-44)30-16-8-4-9-17-30/h3-25,28H,26-27H2,1-2H3
InChIKeyBZJKMPQEXWYUSI-UHFFFAOYSA-N
MW570.74 g/mol
LogP9.37
Rot. Bonds5

About 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 58663512) has the molecular formula C40H34N4 and a molecular weight of 570.74 g/mol. Its IUPAC name is 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID58663512
Molecular FormulaC40H34N4
Molecular Weight570.74 g/mol
Exact Mass570.28
IUPAC Name1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)CCN1C
InChIInChI=1S/C40H34N4/c1-28-39-35(26-27-42(28)2)34-20-12-13-21-36(34)43(39)32-22-24-33(25-23-32)44-40(31-18-10-5-11-19-31)37(29-14-6-3-7-15-29)38(41-44)30-16-8-4-9-17-30/h3-25,28H,26-27H2,1-2H3
InChIKeyBZJKMPQEXWYUSI-UHFFFAOYSA-N
XLogP9.37
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole 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 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 58663512) is 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is CC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)CCN1C.
What is the InChIKey of 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is BZJKMPQEXWYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4/c1-28-39-35(26-27-42(28)2)34-20-12-13-21-36(34)43(39)32-22-24-33(25-23-32)44-40(31-18-10-5-11-19-31)37(29-14-6-3-7-15-29)38(41-44)30-16-8-4-9-17-30/h3-25,28H,26-27H2,1-2H3.
What are the key properties of 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 570.74 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-9-[4-(3,4,5-triphenylpyrazol-1-yl)phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 58663512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).