2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid

C25H22N2O4 — CID 71062802

IUPAC2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CC(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C25H22N2O4/c1-15-3-2-4-21(11-15)27-25(31)26-20-8-5-16(6-9-20)17-7-10-22-18(12-17)13-19(24(22)30)14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyHKQPJFRLSVKICC-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.14
Rot. Bonds5

About 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid

2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid (PubChem CID 71062802) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
PubChem CID71062802
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CC(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C25H22N2O4/c1-15-3-2-4-21(11-15)27-25(31)26-20-8-5-16(6-9-20)17-7-10-22-18(12-17)13-19(24(22)30)14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyHKQPJFRLSVKICC-UHFFFAOYSA-N
XLogP5.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid
CID 71062675
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467814
2-[(2S)-6-fluoro-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 93492412
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
1-(3-methylphenyl)-3-[4-(3-oxo-1,2-dihydroisoindol-4-yl)phenyl]urea
CID 70690322
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid (CID 71062802) is 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid is Cc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CC(CC(=O)O)C4=O)cc2)c1.
What is the InChIKey of 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The InChIKey is HKQPJFRLSVKICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-3-2-4-21(11-15)27-25(31)26-20-8-5-16(6-9-20)17-7-10-22-18(12-17)13-19(24(22)30)14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)(H2,26,27,31).
What are the key properties of 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 71062802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).