(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C17H13ClFNO3 — CID 59505342

IUPAC(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(F)cccc1Cl)CC2
InChIInChI=1S/C17H13ClFNO3/c18-12-2-1-3-13(19)15(12)16(21)20-14-7-6-9-4-5-10(17(22)23)8-11(9)14/h1-5,8,14H,6-7H2,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyKHGRYHXYCOCUKN-CQSZACIVSA-N
MW333.75 g/mol
LogP3.59
Rot. Bonds3

About (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59505342) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59505342
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(F)cccc1Cl)CC2
InChIInChI=1S/C17H13ClFNO3/c18-12-2-1-3-13(19)15(12)16(21)20-14-7-6-9-4-5-10(17(22)23)8-11(9)14/h1-5,8,14H,6-7H2,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyKHGRYHXYCOCUKN-CQSZACIVSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9-acetamido-9H-fluorene-2-carboxylic acid
CID 458554
2-Chloro-6-({[(S)-cyclopropyl-(3-fluoro-phenyl)-methyl]-carbamoyl}-methyl)-benzoic acid
CID 57733292
3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid
CID 59297863
methyl (3R)-3-[(2-chloro-5-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505189
(R)-methyl 3-(2-chloro-N-(2,2,2-trifluoroethyl)benzamido)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505228
(R)-3-(2-chloro-N-(2,2,2-trifluoroethyl)benzamido)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505255
(3R)-3-[(2-chloro-3-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505263
(3R)-3-[[2-(2-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505271
methyl (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505321
(3R)-3-[(2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505323
methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505361
methyl (3R)-3-[(2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505388

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59505342) is (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(F)cccc1Cl)CC2.
What is the InChIKey of (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KHGRYHXYCOCUKN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c18-12-2-1-3-13(19)15(12)16(21)20-14-7-6-9-4-5-10(17(22)23)8-11(9)14/h1-5,8,14H,6-7H2,(H,20,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 333.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59505342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).