2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate

C29H31N3O5S — CID 19780415

IUPAC2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
SMILESCCC(C)COC(=O)Nc1cccc(Cn2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4C)ccc32)c1
InChIInChI=1S/C29H31N3O5S/c1-4-20(2)19-37-29(34)30-25-10-7-9-22(16-25)18-32-15-14-23-17-24(12-13-26(23)32)28(33)31-38(35,36)27-11-6-5-8-21(27)3/h5-17,20H,4,18-19H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySIOBYIDAEHMCLR-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.71
Rot. Bonds9

About 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate

2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate (PubChem CID 19780415) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
PubChem CID19780415
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
SMILESCCC(C)COC(=O)Nc1cccc(Cn2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4C)ccc32)c1
InChIInChI=1S/C29H31N3O5S/c1-4-20(2)19-37-29(34)30-25-10-7-9-22(16-25)18-32-15-14-23-17-24(12-13-26(23)32)28(33)31-38(35,36)27-11-6-5-8-21(27)3/h5-17,20H,4,18-19H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySIOBYIDAEHMCLR-UHFFFAOYSA-N
XLogP5.71
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
CID 19780418
1-benzyl-N-methylsulfonylindole-5-carboxamide
CID 171343054
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
CID 67094243
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
cyclopentyl N-[1-methyl-3-[[2-methyl-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indol-5-yl]carbamate
CID 123601293
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
CID 156703131
4-[(5-acetamidoindol-1-yl)methyl]benzamide
CID 71812129
N-methyl-3-[(2-methylphenyl)sulfonylcarbamoylamino]benzamide
CID 22564924
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
CID 110831059

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate (CID 19780415) is 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate is CCC(C)COC(=O)Nc1cccc(Cn2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4C)ccc32)c1.
What is the InChIKey of 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The InChIKey is SIOBYIDAEHMCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-4-20(2)19-37-29(34)30-25-10-7-9-22(16-25)18-32-15-14-23-17-24(12-13-26(23)32)28(33)31-38(35,36)27-11-6-5-8-21(27)3/h5-17,20H,4,18-19H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate has a molecular weight of 533.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 19780415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).