5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

C17H22ClNO4 — CID 103828221

IUPAC5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C17H22ClNO4/c1-5-19(15(22)23-16(2,3)4)17(14(20)21)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyZOVUSDKPPZBLSS-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.52
Rot. Bonds3

About 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 103828221) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID103828221
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C17H22ClNO4/c1-5-19(15(22)23-16(2,3)4)17(14(20)21)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyZOVUSDKPPZBLSS-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
CID 65074907
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
CID 103439539
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxycyclopentane-1-carboxylic acid
CID 69042568
3-ethyl-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 64514983
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64753944
4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpiperidine-4-carboxylic acid
CID 114500631
tert-butyl N-ethyl-N-[1-(hydroxymethyl)cyclobutyl]carbamate
CID 171784493
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
2-[ethyl(methyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 82236410
tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 138520361

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 103828221) is 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is CCN(C(=O)OC(C)(C)C)C1(C(=O)O)Cc2ccc(Cl)cc2C1.
What is the InChIKey of 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is ZOVUSDKPPZBLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-5-19(15(22)23-16(2,3)4)17(14(20)21)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,20,21).
What are the key properties of 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 103828221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).