(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

C15H15N3O5S — CID 95632093

IUPAC(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@H](C(=O)O)c3ccccc32)cc1C(N)=O
InChIInChI=1S/C15H15N3O5S/c1-17-7-9(6-13(17)14(16)19)24(22,23)18-8-11(15(20)21)10-4-2-3-5-12(10)18/h2-7,11H,8H2,1H3,(H2,16,19)(H,20,21)/t11-/m0/s1
InChIKeyYQPCOOVQQQURBO-NSHDSACASA-N
MW349.37 g/mol
LogP0.50
Rot. Bonds4

About (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 95632093) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID95632093
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@H](C(=O)O)c3ccccc32)cc1C(N)=O
InChIInChI=1S/C15H15N3O5S/c1-17-7-9(6-13(17)14(16)19)24(22,23)18-8-11(15(20)21)10-4-2-3-5-12(10)18/h2-7,11H,8H2,1H3,(H2,16,19)(H,20,21)/t11-/m0/s1
InChIKeyYQPCOOVQQQURBO-NSHDSACASA-N
XLogP0.50
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 166231449
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
CID 91643080
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032539
3-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781844
(3R)-1-(3,4-difluorophenyl)sulfonyl-2,3-dihydroindole-3-carboxamide
CID 95318621
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 120766300
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895
1-methyl-4-[4-(2-phenylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24658235

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (CID 95632093) is (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is Cn1cc(S(=O)(=O)N2C[C@H](C(=O)O)c3ccccc32)cc1C(N)=O.
What is the InChIKey of (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is YQPCOOVQQQURBO-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-17-7-9(6-13(17)14(16)19)24(22,23)18-8-11(15(20)21)10-4-2-3-5-12(10)18/h2-7,11H,8H2,1H3,(H2,16,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 95632093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).