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

C21H18ClF2N3O3 — CID 142433563

IUPAC3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESN#CCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H18ClF2N3O3/c22-15-11-12(3-6-16(15)23)26-20(28)14-4-7-17(24)19-13(14)5-8-18(19)27-21(29)30-10-2-1-9-25/h3-4,6-7,11,18H,1-2,5,8,10H2,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyMSVSGKIDIUKKAY-SFHVURJKSA-N
MW433.84 g/mol
LogP4.89
Rot. Bonds6

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

3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433563) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433563
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESN#CCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H18ClF2N3O3/c22-15-11-12(3-6-16(15)23)26-20(28)14-4-7-17(24)19-13(14)5-8-18(19)27-21(29)30-10-2-1-9-25/h3-4,6-7,11,18H,1-2,5,8,10H2,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyMSVSGKIDIUKKAY-SFHVURJKSA-N
XLogP4.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.89
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

[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
CID 170305206
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146425392
N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 135337386
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 153315333
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(5-cyano-2-pyridinyl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;(5-cyano-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
CID 158787674
N-(3-chloro-4-fluorophenyl)-1-(cyclopentylsulfonylamino)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide
CID 153315393
(1S)-N-(3-chloro-4-fluorophenyl)-1-(cyclohexylsulfonylamino)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide
CID 142433490
methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
CID 139340173
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride
CID 160648743

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433563) is 3-cyanopropyl 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-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is N#CCCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is MSVSGKIDIUKKAY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c22-15-11-12(3-6-16(15)23)26-20(28)14-4-7-17(24)19-13(14)5-8-18(19)27-21(29)30-10-2-1-9-25/h3-4,6-7,11,18H,1-2,5,8,10H2,(H,26,28)(H,27,29)/t18-/m0/s1.
What are the key properties of 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 433.84 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).