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

C29H28N4O — CID 4074664

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3
InChIKeyZLWQGNABQLEYHG-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.30
Rot. Bonds3

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

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone (PubChem CID 4074664) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone
PubChem CID4074664
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3
InChIKeyZLWQGNABQLEYHG-UHFFFAOYSA-N
XLogP5.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-(1,3-diphenylpyrazol-4-yl)methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone (CID 4074664) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-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)-(1,3-diphenylpyrazol-4-yl)methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone?
The InChIKey is ZLWQGNABQLEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(1,3-diphenylpyrazol-4-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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)-(1,3-diphenylpyrazol-4-yl)methanone is sourced from PubChem (CID 4074664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).