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

C20H19ClF2N2O4 — CID 142433559

IUPAC2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C20H19ClF2N2O4/c1-28-8-9-29-20(27)25-17-7-4-12-13(3-6-16(23)18(12)17)19(26)24-11-2-5-15(22)14(21)10-11/h2-3,5-6,10,17H,4,7-9H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1
InChIKeyOFPOQRNWASMHAA-KRWDZBQOSA-N
MW424.83 g/mol
LogP4.23
Rot. Bonds6

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

2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433559) has the molecular formula C20H19ClF2N2O4 and a molecular weight of 424.83 g/mol. Its IUPAC name is 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433559
Molecular FormulaC20H19ClF2N2O4
Molecular Weight424.83 g/mol
Exact Mass424.10
IUPAC Name2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C20H19ClF2N2O4/c1-28-8-9-29-20(27)25-17-7-4-12-13(3-6-16(23)18(12)17)19(26)24-11-2-5-15(22)14(21)10-11/h2-3,5-6,10,17H,4,7-9H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1
InChIKeyOFPOQRNWASMHAA-KRWDZBQOSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[5-[[2-(4-chlorophenyl)-3,5-dimethylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361568
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-hydroxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433672
N-[4-[(E)-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 21921190
N-[4-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 73853371
[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 135336955
1-acetamido-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide
CID 135337059
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(methylcarbamoylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 135337072
[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 135337097

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433559) is 2-methoxyethyl 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-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is COCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is OFPOQRNWASMHAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4/c1-28-8-9-29-20(27)25-17-7-4-12-13(3-6-16(23)18(12)17)19(26)24-11-2-5-15(22)14(21)10-11/h2-3,5-6,10,17H,4,7-9H2,1H3,(H,24,26)(H,25,27)/t17-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 424.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).