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

C35H31Cl2IN2O6 — CID 161198704

IUPAC3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3.HI/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);1H
InChIKeyKOGPOXMIEPYSFX-UHFFFAOYSA-N
MW773.45 g/mol
LogP7.62
Rot. Bonds6

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

3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide (PubChem CID 161198704) has the molecular formula C35H31Cl2IN2O6 and a molecular weight of 773.45 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
PubChem CID161198704
Molecular FormulaC35H31Cl2IN2O6
Molecular Weight773.45 g/mol
Exact Mass772.06
IUPAC Name3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3.HI/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);1H
InChIKeyKOGPOXMIEPYSFX-UHFFFAOYSA-N
XLogP7.62
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.45
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-[(2-chloro-5-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505189
(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
(R)-Methyl 3-(2-chloro-3-fluorobenzamido)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505666

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide (CID 161198704) is 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide is COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The InChIKey is KOGPOXMIEPYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C17H14ClNO3.HI/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);1H.
What are the key properties of 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide has a molecular weight of 773.45 g/mol, XLogP of 7.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide is sourced from PubChem (CID 161198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).