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

C17H14ClFN2O3 — CID 135337097

IUPAC[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C17H14ClFN2O3/c18-13-8-9(4-6-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyFEWUQOOWOPSRID-HNNXBMFYSA-N
MW348.76 g/mol
LogP3.99
Rot. Bonds3

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

[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 135337097) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID135337097
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Name[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C17H14ClFN2O3/c18-13-8-9(4-6-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyFEWUQOOWOPSRID-HNNXBMFYSA-N
XLogP3.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 135337097) is [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is FEWUQOOWOPSRID-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c18-13-8-9(4-6-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1.
What are the key properties of [(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 348.76 g/mol, XLogP of 3.99, 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]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 135337097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).