2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide

C29H24N6O3 — CID 86762990

IUPAC2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(CCO)c4)cc23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C29H24N6O3/c1-17-19(6-4-8-26(17)35-16-31-24-7-3-2-5-21(24)29(35)38)20-9-10-22(28(30)37)27-23(20)13-25(33-27)18-14-32-34(15-18)11-12-36/h2-10,13-16,33,36H,11-12H2,1H3,(H2,30,37)
InChIKeyRXFOFOZOXGURKB-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.80
Rot. Bonds6

About 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide

2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide (PubChem CID 86762990) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
PubChem CID86762990
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Name2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(CCO)c4)cc23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C29H24N6O3/c1-17-19(6-4-8-26(17)35-16-31-24-7-3-2-5-21(24)29(35)38)20-9-10-22(28(30)37)27-23(20)13-25(33-27)18-14-32-34(15-18)11-12-36/h2-10,13-16,33,36H,11-12H2,1H3,(H2,30,37)
InChIKeyRXFOFOZOXGURKB-UHFFFAOYSA-N
XLogP3.80
TPSA131.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide (CID 86762990) is 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(CCO)c4)cc23)cccc1-n1cnc2ccccc2c1=O.
What is the InChIKey of 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?
The InChIKey is RXFOFOZOXGURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-17-19(6-4-8-26(17)35-16-31-24-7-3-2-5-21(24)29(35)38)20-9-10-22(28(30)37)27-23(20)13-25(33-27)18-14-32-34(15-18)11-12-36/h2-10,13-16,33,36H,11-12H2,1H3,(H2,30,37).
What are the key properties of 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?
2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86762990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).