1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea

C27H26N4O2 — CID 59576516

IUPAC1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc2c(C#N)c(-c3cccc(NC(=O)Nc4cccc(C)c4)c3)n(C(C)C)c2c1
InChIInChI=1S/C27H26N4O2/c1-17(2)31-25-15-22(33-4)11-12-23(25)24(16-28)26(31)19-8-6-10-21(14-19)30-27(32)29-20-9-5-7-18(3)13-20/h5-15,17H,1-4H3,(H2,29,30,32)
InChIKeyJPUGXHQXDWZPAN-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.72
Rot. Bonds5

About 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea

1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 59576516) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID59576516
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc2c(C#N)c(-c3cccc(NC(=O)Nc4cccc(C)c4)c3)n(C(C)C)c2c1
InChIInChI=1S/C27H26N4O2/c1-17(2)31-25-15-22(33-4)11-12-23(25)24(16-28)26(31)19-8-6-10-21(14-19)30-27(32)29-20-9-5-7-18(3)13-20/h5-15,17H,1-4H3,(H2,29,30,32)
InChIKeyJPUGXHQXDWZPAN-UHFFFAOYSA-N
XLogP6.72
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

2-methoxyethyl N-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate
CID 58693880
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
N-[4-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]methanesulfonamide
CID 58694414
propyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143183965
1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58694031
ethyl N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694204
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143184930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea (CID 59576516) is 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea is COc1ccc2c(C#N)c(-c3cccc(NC(=O)Nc4cccc(C)c4)c3)n(C(C)C)c2c1.
What is the InChIKey of 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is JPUGXHQXDWZPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-17(2)31-25-15-22(33-4)11-12-23(25)24(16-28)26(31)19-8-6-10-21(14-19)30-27(32)29-20-9-5-7-18(3)13-20/h5-15,17H,1-4H3,(H2,29,30,32).
What are the key properties of 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea?
1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 438.53 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 59576516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).