5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

C70H76Cl3N3O13 — CID 160759482

IUPAC5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccc(Cl)cc2C1.CCOC(=O)C1(NC(=O)c2cccc(C)c2OC2CCC2)Cc2ccc(Cl)cc2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(Cl)cc3C2)c1OC1CCC1.Cc1cccc(C(=O)O)c1OC1CCC1
InChIInChI=1S/C24H26ClNO4.C22H22ClNO4.C12H14ClNO2.C12H14O3/c1-3-29-23(28)24(13-16-10-11-18(25)12-17(16)14-24)26-22(27)20-9-4-6-15(2)21(20)30-19-7-5-8-19;1-13-4-2-7-18(19(13)28-17-5-3-6-17)20(25)24-22(21(26)27)11-14-8-9-16(23)10-15(14)12-22;1-2-16-11(15)12(14)6-8-3-4-10(13)5-9(8)7-12;1-8-4-2-7-10(12(13)14)11(8)15-9-5-3-6-9/h4,6,9-12,19H,3,5,7-8,13-14H2,1-2H3,(H,26,27);2,4,7-10,17H,3,5-6,11-12H2,1H3,(H,24,25)(H,26,27);3-5H,2,6-7,14H2,1H3;2,4,7,9H,3,5-6H2,1H3,(H,13,14)
InChIKeyRXWGGDSBHOGHIR-UHFFFAOYSA-N
MW1273.74 g/mol
LogP12.67
Rot. Bonds16

About 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 160759482) has the molecular formula C70H76Cl3N3O13 and a molecular weight of 1273.74 g/mol. Its IUPAC name is 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID160759482
Molecular FormulaC70H76Cl3N3O13
Molecular Weight1273.74 g/mol
Exact Mass1271.44
IUPAC Name5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccc(Cl)cc2C1.CCOC(=O)C1(NC(=O)c2cccc(C)c2OC2CCC2)Cc2ccc(Cl)cc2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(Cl)cc3C2)c1OC1CCC1.Cc1cccc(C(=O)O)c1OC1CCC1
InChIInChI=1S/C24H26ClNO4.C22H22ClNO4.C12H14ClNO2.C12H14O3/c1-3-29-23(28)24(13-16-10-11-18(25)12-17(16)14-24)26-22(27)20-9-4-6-15(2)21(20)30-19-7-5-8-19;1-13-4-2-7-18(19(13)28-17-5-3-6-17)20(25)24-22(21(26)27)11-14-8-9-16(23)10-15(14)12-22;1-2-16-11(15)12(14)6-8-3-4-10(13)5-9(8)7-12;1-8-4-2-7-10(12(13)14)11(8)15-9-5-3-6-9/h4,6,9-12,19H,3,5,7-8,13-14H2,1-2H3,(H,26,27);2,4,7-10,17H,3,5-6,11-12H2,1H3,(H,24,25)(H,26,27);3-5H,2,6-7,14H2,1H3;2,4,7,9H,3,5-6H2,1H3,(H,13,14)
InChIKeyRXWGGDSBHOGHIR-UHFFFAOYSA-N
XLogP12.67
TPSA239.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.74
LogP ≤ 512.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (CID 160759482) is 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(N)Cc2ccc(Cl)cc2C1.CCOC(=O)C1(NC(=O)c2cccc(C)c2OC2CCC2)Cc2ccc(Cl)cc2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(Cl)cc3C2)c1OC1CCC1.Cc1cccc(C(=O)O)c1OC1CCC1.
What is the InChIKey of 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is RXWGGDSBHOGHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4.C22H22ClNO4.C12H14ClNO2.C12H14O3/c1-3-29-23(28)24(13-16-10-11-18(25)12-17(16)14-24)26-22(27)20-9-4-6-15(2)21(20)30-19-7-5-8-19;1-13-4-2-7-18(19(13)28-17-5-3-6-17)20(25)24-22(21(26)27)11-14-8-9-16(23)10-15(14)12-22;1-2-16-11(15)12(14)6-8-3-4-10(13)5-9(8)7-12;1-8-4-2-7-10(12(13)14)11(8)15-9-5-3-6-9/h4,6,9-12,19H,3,5,7-8,13-14H2,1-2H3,(H,26,27);2,4,7-10,17H,3,5-6,11-12H2,1H3,(H,24,25)(H,26,27);3-5H,2,6-7,14H2,1H3;2,4,7,9H,3,5-6H2,1H3,(H,13,14).
What are the key properties of 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 1273.74 g/mol, XLogP of 12.67, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 160759482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).