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

C21H21ClF2N2O4 — CID 142433536

IUPAC3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H21ClF2N2O4/c1-29-9-2-10-30-21(28)26-18-8-5-13-14(4-7-17(24)19(13)18)20(27)25-12-3-6-16(23)15(22)11-12/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyQYWXCMGTEAWVDY-SFHVURJKSA-N
MW438.86 g/mol
LogP4.62
Rot. Bonds7

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

3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433536) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433536
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H21ClF2N2O4/c1-29-9-2-10-30-21(28)26-18-8-5-13-14(4-7-17(24)19(13)18)20(27)25-12-3-6-16(23)15(22)11-12/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyQYWXCMGTEAWVDY-SFHVURJKSA-N
XLogP4.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-[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
[(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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433536) is 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is COCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is QYWXCMGTEAWVDY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c1-29-9-2-10-30-21(28)26-18-8-5-13-14(4-7-17(24)19(13)18)20(27)25-12-3-6-16(23)15(22)11-12/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H,25,27)(H,26,28)/t18-/m0/s1.
What are the key properties of 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 438.86 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).