2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid

C17H18N2O6S — CID 122146239

IUPAC2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-10-14(17(21)22)8-13(25-10)9-18-16(20)12-3-4-15-11(7-12)5-6-19(15)26(2,23)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCPHWBNCAHADTLW-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 122146239) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID122146239
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-10-14(17(21)22)8-13(25-10)9-18-16(20)12-3-4-15-11(7-12)5-6-19(15)26(2,23)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCPHWBNCAHADTLW-UHFFFAOYSA-N
XLogP1.54
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119249841
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
5-[[[3-(methanesulfonamido)-4-methylbenzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226653
1-methylsulfonyl-N-[[2-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 46600123
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 5295612
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130
N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9425229
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55583046
1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 9143473
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 122146239) is 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is CPHWBNCAHADTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-10-14(17(21)22)8-13(25-10)9-18-16(20)12-3-4-15-11(7-12)5-6-19(15)26(2,23)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 122146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).