1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea

C18H16N4O — CID 510916

IUPAC1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1
InChIInChI=1S/C18H16N4O/c1-12-3-5-14(6-4-12)20-18(23)21-15-7-8-16-13(10-19)11-22(2)17(16)9-15/h3-9,11H,1-2H3,(H2,20,21,23)
InChIKeyLPPSRWBLPNFVOD-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.00
Rot. Bonds2

About 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea

1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea (PubChem CID 510916) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea
PubChem CID510916
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1
InChIInChI=1S/C18H16N4O/c1-12-3-5-14(6-4-12)20-18(23)21-15-7-8-16-13(10-19)11-22(2)17(16)9-15/h3-9,11H,1-2H3,(H2,20,21,23)
InChIKeyLPPSRWBLPNFVOD-UHFFFAOYSA-N
XLogP4.00
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-N-((1-(4-methylphenyl)-1H-indol-3-YL)methyl)methanamine
CID 16122612
1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea
CID 7616033
3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
N-(3-(4-cyanophenyl)-1-isopropyl-1H-indol-6-yl)methanesulfonamide
CID 24739997
(R)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl)methanesulfonamide
CID 24740156
N-(3-(4-cyano-3-fluorophenyl)-1-isopropyl-1H-indol-6-yl)methanesulfonamide
CID 51346768
1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-quinolin-7-ylurea
CID 67473132
3-Amino-5-(2-diethylamino-ethyl)-5H-pyrido[4,3-b]indole-4-carbonitrile
CID 946898
1-(3-cyano-1-methyl-1H-indol-6-yl)-3-phenylurea
CID 510913
3-(5,6,7,8-Tetrahydro-9-isopropylcarbazol-3-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 11589975
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221
4-(1H-indol-6-ylamino)-5-styrylnicotinonitrile
CID 45485036

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea (CID 510916) is 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1.
What is the InChIKey of 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea?
The InChIKey is LPPSRWBLPNFVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-3-5-14(6-4-12)20-18(23)21-15-7-8-16-13(10-19)11-22(2)17(16)9-15/h3-9,11H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea?
1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea has a molecular weight of 304.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-1-methylindol-6-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 510916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).