2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate

C42H48Cl2N6O6 — CID 159882468

IUPAC2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCC(C)N(C)c1ncc(Cl)cc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cc(Cl)cnc2N(C)C(C)C)Cc2ccccc2C1
InChIInChI=1S/C22H26ClN3O3.C20H22ClN3O3/c1-5-29-21(28)22(11-15-8-6-7-9-16(15)12-22)25-20(27)18-10-17(23)13-24-19(18)26(4)14(2)3;1-12(2)24(3)17-16(8-15(21)11-22-17)18(25)23-20(19(26)27)9-13-6-4-5-7-14(13)10-20/h6-10,13-14H,5,11-12H2,1-4H3,(H,25,27);4-8,11-12H,9-10H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNTRSOOZYXJMIGH-UHFFFAOYSA-N
MW803.79 g/mol
LogP6.34
Rot. Bonds11

About 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate

2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 159882468) has the molecular formula C42H48Cl2N6O6 and a molecular weight of 803.79 g/mol. Its IUPAC name is 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID159882468
Molecular FormulaC42H48Cl2N6O6
Molecular Weight803.79 g/mol
Exact Mass802.30
IUPAC Name2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCC(C)N(C)c1ncc(Cl)cc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cc(Cl)cnc2N(C)C(C)C)Cc2ccccc2C1
InChIInChI=1S/C22H26ClN3O3.C20H22ClN3O3/c1-5-29-21(28)22(11-15-8-6-7-9-16(15)12-22)25-20(27)18-10-17(23)13-24-19(18)26(4)14(2)3;1-12(2)24(3)17-16(8-15(21)11-22-17)18(25)23-20(19(26)27)9-13-6-4-5-7-14(13)10-20/h6-10,13-14H,5,11-12H2,1-4H3,(H,25,27);4-8,11-12H,9-10H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNTRSOOZYXJMIGH-UHFFFAOYSA-N
XLogP6.34
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.79
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[(5-chloro-2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314167
2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 159969252
ethyl 2-[[4-(difluoromethoxy)-2-methylbenzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314384
ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
CID 101344531
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
ethyl 2-[[2-methyl-3-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314267
ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314411
ethyl 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylate
CID 59314158
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225
ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68667246
2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720996
ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 71044071

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate (CID 159882468) is 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate is CC(C)N(C)c1ncc(Cl)cc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cc(Cl)cnc2N(C)C(C)C)Cc2ccccc2C1.
What is the InChIKey of 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is NTRSOOZYXJMIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3.C20H22ClN3O3/c1-5-29-21(28)22(11-15-8-6-7-9-16(15)12-22)25-20(27)18-10-17(23)13-24-19(18)26(4)14(2)3;1-12(2)24(3)17-16(8-15(21)11-22-17)18(25)23-20(19(26)27)9-13-6-4-5-7-14(13)10-20/h6-10,13-14H,5,11-12H2,1-4H3,(H,25,27);4-8,11-12H,9-10H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate?
2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 803.79 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 159882468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).