[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid

C17H13ClF2N2O3 — CID 135336955

IUPAC[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O3/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyYQLZMPZTNBXLSE-AWEZNQCLSA-N
MW366.75 g/mol
LogP4.13
Rot. Bonds3

About [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid

[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 135336955) has the molecular formula C17H13ClF2N2O3 and a molecular weight of 366.75 g/mol. Its IUPAC name is [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID135336955
Molecular FormulaC17H13ClF2N2O3
Molecular Weight366.75 g/mol
Exact Mass366.06
IUPAC Name[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O3/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyYQLZMPZTNBXLSE-AWEZNQCLSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid with MolForge

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Related Compounds

methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433475
3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433536
2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433539
methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433544
2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433559
2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433672
N-(3-Chloro-4-fluorophenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46256539
N-(3-Chloro-4-fluorophenyl)-2-ethyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46261896
N-(3-Chloro-4-fluorophenyl)-2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 46253593
N-[4-[(E)-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 21921190
(3R)-3-[(2-chlorobenzoyl)amino]-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 66798635
N-[4-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 73853371

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 135336955) is [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is YQLZMPZTNBXLSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25)/t14-/m0/s1.
What are the key properties of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 366.75 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 135336955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).