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

C19H17ClF2N2O4 — CID 142433672

IUPAC2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCO
InChIInChI=1S/C19H17ClF2N2O4/c20-13-9-10(1-4-14(13)21)23-18(26)12-2-5-15(22)17-11(12)3-6-16(17)24-19(27)28-8-7-25/h1-2,4-5,9,16,25H,3,6-8H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeySQXDQIBTWACYJF-INIZCTEOSA-N
MW410.80 g/mol
LogP3.58
Rot. Bonds5

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

2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433672) has the molecular formula C19H17ClF2N2O4 and a molecular weight of 410.80 g/mol. Its IUPAC name is 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433672
Molecular FormulaC19H17ClF2N2O4
Molecular Weight410.80 g/mol
Exact Mass410.08
IUPAC Name2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCO
InChIInChI=1S/C19H17ClF2N2O4/c20-13-9-10(1-4-14(13)21)23-18(26)12-2-5-15(22)17-11(12)3-6-16(17)24-19(27)28-8-7-25/h1-2,4-5,9,16,25H,3,6-8H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeySQXDQIBTWACYJF-INIZCTEOSA-N
XLogP3.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433672) is 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCO.
What is the InChIKey of 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is SQXDQIBTWACYJF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4/c20-13-9-10(1-4-14(13)21)23-18(26)12-2-5-15(22)17-11(12)3-6-16(17)24-19(27)28-8-7-25/h1-2,4-5,9,16,25H,3,6-8H2,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 410.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).