4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid

C24H35ClN4O6S — CID 143977691

IUPAC4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid
SMILESCCC1CC1(NC(=O)C1CCCN1)C(=O)NS(=O)(=O)C1CC1.CN1Cc2cccc(Cl)c2C1.O=CO
InChIInChI=1S/C14H23N3O4S.C9H10ClN.CH2O2/c1-2-9-8-14(9,16-12(18)11-4-3-7-15-11)13(19)17-22(20,21)10-5-6-10;1-11-5-7-3-2-4-9(10)8(7)6-11;2-1-3/h9-11,15H,2-8H2,1H3,(H,16,18)(H,17,19);2-4H,5-6H2,1H3;1H,(H,2,3)
InChIKeyHCWITYZPVITPAW-UHFFFAOYSA-N
MW543.09 g/mol
LogP1.62
Rot. Bonds6

About 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid

4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid (PubChem CID 143977691) has the molecular formula C24H35ClN4O6S and a molecular weight of 543.09 g/mol. Its IUPAC name is 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid
PubChem CID143977691
Molecular FormulaC24H35ClN4O6S
Molecular Weight543.09 g/mol
Exact Mass542.20
IUPAC Name4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid
SMILESCCC1CC1(NC(=O)C1CCCN1)C(=O)NS(=O)(=O)C1CC1.CN1Cc2cccc(Cl)c2C1.O=CO
InChIInChI=1S/C14H23N3O4S.C9H10ClN.CH2O2/c1-2-9-8-14(9,16-12(18)11-4-3-7-15-11)13(19)17-22(20,21)10-5-6-10;1-11-5-7-3-2-4-9(10)8(7)6-11;2-1-3/h9-11,15H,2-8H2,1H3,(H,16,18)(H,17,19);2-4H,5-6H2,1H3;1H,(H,2,3)
InChIKeyHCWITYZPVITPAW-UHFFFAOYSA-N
XLogP1.62
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 67102771
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70281364
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86636566
[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25130938
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamic acid
CID 66896767
3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143977711
(1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 70324070
(2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
CID 159057967
4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 71214792
(8S,11S)-11-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4,10,13,22-tetraoxo-5,14,21-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxamide
CID 71498998
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
CID 104901241
1-[(3R,5S)-1-[(2S)-2-(3-chloroanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 67103364

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid?
The IUPAC name of 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid (CID 143977691) is 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid.
What is the SMILES notation for 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid?
The canonical SMILES for 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid is CCC1CC1(NC(=O)C1CCCN1)C(=O)NS(=O)(=O)C1CC1.CN1Cc2cccc(Cl)c2C1.O=CO.
What is the InChIKey of 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid?
The InChIKey is HCWITYZPVITPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S.C9H10ClN.CH2O2/c1-2-9-8-14(9,16-12(18)11-4-3-7-15-11)13(19)17-22(20,21)10-5-6-10;1-11-5-7-3-2-4-9(10)8(7)6-11;2-1-3/h9-11,15H,2-8H2,1H3,(H,16,18)(H,17,19);2-4H,5-6H2,1H3;1H,(H,2,3).
What are the key properties of 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid?
4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid has a molecular weight of 543.09 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1,3-dihydroisoindole;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide;formic acid is sourced from PubChem (CID 143977691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).