2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid

C20H16ClFN2O3 — CID 46891446

IUPAC2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C20H16ClFN2O3/c21-14-5-11-7-18(23-16(11)9-15(14)22)20(27)24-17-6-10-3-1-2-4-12(10)13(17)8-19(25)26/h1-5,7,9,13,17,23H,6,8H2,(H,24,27)(H,25,26)/t13-,17-/m1/s1
InChIKeyAMVNYDVJRLXRQL-CXAGYDPISA-N
MW386.81 g/mol
LogP3.87
Rot. Bonds4

About 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 46891446) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID46891446
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C20H16ClFN2O3/c21-14-5-11-7-18(23-16(11)9-15(14)22)20(27)24-17-6-10-3-1-2-4-12(10)13(17)8-19(25)26/h1-5,7,9,13,17,23H,6,8H2,(H,24,27)(H,25,26)/t13-,17-/m1/s1
InChIKeyAMVNYDVJRLXRQL-CXAGYDPISA-N
XLogP3.87
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 46891446) is 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)c(F)cc2[nH]1.
What is the InChIKey of 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is AMVNYDVJRLXRQL-CXAGYDPISA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c21-14-5-11-7-18(23-16(11)9-15(14)22)20(27)24-17-6-10-3-1-2-4-12(10)13(17)8-19(25)26/h1-5,7,9,13,17,23H,6,8H2,(H,24,27)(H,25,26)/t13-,17-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 386.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 46891446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).