(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate

C35H30Cl2N2O6 — CID 161198705

IUPAC(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2.O=C(O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22)/t16-;15-/m11/s1
InChIKeyUURQLYCVWAUKKB-YJNKZXLUSA-N
MW645.54 g/mol
LogP7.00
Rot. Bonds6

About (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate

(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 161198705) has the molecular formula C35H30Cl2N2O6 and a molecular weight of 645.54 g/mol. Its IUPAC name is (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID161198705
Molecular FormulaC35H30Cl2N2O6
Molecular Weight645.54 g/mol
Exact Mass644.15
IUPAC Name(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2.O=C(O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22)/t16-;15-/m11/s1
InChIKeyUURQLYCVWAUKKB-YJNKZXLUSA-N
XLogP7.00
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.54
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

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
(3R)-3-[(2-chloro-3-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505263
methyl (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505321
(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505342
methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505361
methyl (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505585
(R)-Methyl 3-(2-chlorobenzamido)-6-fluoro-2,3-dihydro-1H-indene-5-carboxylate
CID 59505623
3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505624
(3R)-3-[(2-chlorobenzoyl)amino]-6-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505626
3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505635
(3R)-3-[(2-chloro-5-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505639

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 161198705) is (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2.O=C(O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2.
What is the InChIKey of (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is UURQLYCVWAUKKB-YJNKZXLUSA-N. The full InChI is InChI=1S/C18H16ClNO3.C17H14ClNO3/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22)/t16-;15-/m11/s1.
What are the key properties of (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 645.54 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 161198705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).