(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid

C16H16N2O3 — CID 166254703

IUPAC(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCn1cccc1C(=O)N[C@@H]1C[C@H](C(=O)O)c2ccccc21
InChIInChI=1S/C16H16N2O3/c1-18-8-4-7-14(18)15(19)17-13-9-12(16(20)21)10-5-2-3-6-11(10)13/h2-8,12-13H,9H2,1H3,(H,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyCZLWTHUWXFVUSX-QWHCGFSZSA-N
MW284.31 g/mol
LogP2.07
Rot. Bonds3

About (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid

(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 166254703) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID166254703
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCn1cccc1C(=O)N[C@@H]1C[C@H](C(=O)O)c2ccccc21
InChIInChI=1S/C16H16N2O3/c1-18-8-4-7-14(18)15(19)17-13-9-12(16(20)21)10-5-2-3-6-11(10)13/h2-8,12-13H,9H2,1H3,(H,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyCZLWTHUWXFVUSX-QWHCGFSZSA-N
XLogP2.07
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 166254703) is (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid is Cn1cccc1C(=O)N[C@@H]1C[C@H](C(=O)O)c2ccccc21.
What is the InChIKey of (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is CZLWTHUWXFVUSX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18-8-4-7-14(18)15(19)17-13-9-12(16(20)21)10-5-2-3-6-11(10)13/h2-8,12-13H,9H2,1H3,(H,17,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
(1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[(1-methylpyrrole-2-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 166254703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).