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

C34H30N4 — CID 58663617

IUPAC9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)CCN1C
InChIInChI=1S/C34H30N4/c1-24-34-30(21-22-36(24)2)29-15-9-10-16-32(29)37(34)27-17-19-28(20-18-27)38-33(26-13-7-4-8-14-26)23-31(35-38)25-11-5-3-6-12-25/h3-20,23-24H,21-22H2,1-2H3
InChIKeyFYFDGVKXIXNCLX-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.70
Rot. Bonds4

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

9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 58663617) has the molecular formula C34H30N4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID58663617
Molecular FormulaC34H30N4
Molecular Weight494.64 g/mol
Exact Mass494.25
IUPAC Name9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)CCN1C
InChIInChI=1S/C34H30N4/c1-24-34-30(21-22-36(24)2)29-15-9-10-16-32(29)37(34)27-17-19-28(20-18-27)38-33(26-13-7-4-8-14-26)23-31(35-38)25-11-5-3-6-12-25/h3-20,23-24H,21-22H2,1-2H3
InChIKeyFYFDGVKXIXNCLX-UHFFFAOYSA-N
XLogP7.70
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 58663617) is 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is CC1c2c(c3ccccc3n2-c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)CCN1C.
What is the InChIKey of 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is FYFDGVKXIXNCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4/c1-24-34-30(21-22-36(24)2)29-15-9-10-16-32(29)37(34)27-17-19-28(20-18-27)38-33(26-13-7-4-8-14-26)23-31(35-38)25-11-5-3-6-12-25/h3-20,23-24H,21-22H2,1-2H3.
What are the key properties of 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 494.64 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 58663617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).