4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C33H39N3O5S — CID 14882645

IUPAC4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(C)C)c2ccc(CCCC(=O)N(C)C)cc12
InChIInChI=1S/C33H39N3O5S/c1-22(2)36-21-27(28-18-24(14-17-29(28)36)11-9-13-32(37)35(4)5)19-25-15-16-26(20-30(25)41-6)33(38)34-42(39,40)31-12-8-7-10-23(31)3/h7-8,10,12,14-18,20-22H,9,11,13,19H2,1-6H3,(H,34,38)
InChIKeyYSLNZNXKPJXLIH-UHFFFAOYSA-N
MW589.76 g/mol
LogP5.66
Rot. Bonds11

About 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14882645) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14882645
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Name4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(C)C)c2ccc(CCCC(=O)N(C)C)cc12
InChIInChI=1S/C33H39N3O5S/c1-22(2)36-21-27(28-18-24(14-17-29(28)36)11-9-13-32(37)35(4)5)19-25-15-16-26(20-30(25)41-6)33(38)34-42(39,40)31-12-8-7-10-23(31)3/h7-8,10,12,14-18,20-22H,9,11,13,19H2,1-6H3,(H,34,38)
InChIKeyYSLNZNXKPJXLIH-UHFFFAOYSA-N
XLogP5.66
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14882645) is 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(C)C)c2ccc(CCCC(=O)N(C)C)cc12.
What is the InChIKey of 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is YSLNZNXKPJXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-22(2)36-21-27(28-18-24(14-17-29(28)36)11-9-13-32(37)35(4)5)19-25-15-16-26(20-30(25)41-6)33(38)34-42(39,40)31-12-8-7-10-23(31)3/h7-8,10,12,14-18,20-22H,9,11,13,19H2,1-6H3,(H,34,38).
What are the key properties of 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 589.76 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14882645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).