[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride

C17H14Cl2F2N2O3 — CID 170305189

IUPAC[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)NC1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O3.ClH/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25;/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25);1H
InChIKeyGXOQKACONVSMPU-UHFFFAOYSA-N
MW403.21 g/mol
LogP4.55
Rot. Bonds3

About [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride

[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride (PubChem CID 170305189) has the molecular formula C17H14Cl2F2N2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
PubChem CID170305189
Molecular FormulaC17H14Cl2F2N2O3
Molecular Weight403.21 g/mol
Exact Mass402.03
IUPAC Name[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)NC1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O3.ClH/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25;/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25);1H
InChIKeyGXOQKACONVSMPU-UHFFFAOYSA-N
XLogP4.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
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
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
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
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563
[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-oxazole-5-carboxamide;1,3-oxazole-5-carboxylic acid;hydrochloride
CID 158108248
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
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[3-(1-methylpyrazol-3-yl)propanoylamino]-2,3-dihydro-1H-indene-4-carboxamide;3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 161211320

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride?
The IUPAC name of [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride (CID 170305189) is [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride.
What is the SMILES notation for [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride?
The canonical SMILES for [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride is Cl.O=C(O)NC1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride?
The InChIKey is GXOQKACONVSMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3.ClH/c18-11-7-8(1-4-12(11)19)21-16(23)10-2-5-13(20)15-9(10)3-6-14(15)22-17(24)25;/h1-2,4-5,7,14,22H,3,6H2,(H,21,23)(H,24,25);1H.
What are the key properties of [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride?
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride has a molecular weight of 403.21 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 170305189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).