[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone

C30H34N2O8S — CID 58078834

IUPAC[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccc(CCC(N)(CO)CO)cc3)c2c1
InChIInChI=1S/C30H34N2O8S/c1-19-13-21(14-27(39-3)29(19)40-4)28(35)25-16-32(26-15-22(38-2)7-10-24(25)26)41(36,37)23-8-5-20(6-9-23)11-12-30(31,17-33)18-34/h5-10,13-16,33-34H,11-12,17-18,31H2,1-4H3
InChIKeyWODHPJJRQFZFOE-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.06
Rot. Bonds12

About [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone

[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone (PubChem CID 58078834) has the molecular formula C30H34N2O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
PubChem CID58078834
Molecular FormulaC30H34N2O8S
Molecular Weight582.68 g/mol
Exact Mass582.20
IUPAC Name[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccc(CCC(N)(CO)CO)cc3)c2c1
InChIInChI=1S/C30H34N2O8S/c1-19-13-21(14-27(39-3)29(19)40-4)28(35)25-16-32(26-15-22(38-2)7-10-24(25)26)41(36,37)23-8-5-20(6-9-23)11-12-30(31,17-33)18-34/h5-10,13-16,33-34H,11-12,17-18,31H2,1-4H3
InChIKeyWODHPJJRQFZFOE-UHFFFAOYSA-N
XLogP3.06
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone?
The IUPAC name of [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone (CID 58078834) is [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone.
What is the SMILES notation for [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone?
The canonical SMILES for [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone is COc1ccc2c(C(=O)c3cc(C)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccc(CCC(N)(CO)CO)cc3)c2c1.
What is the InChIKey of [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone?
The InChIKey is WODHPJJRQFZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8S/c1-19-13-21(14-27(39-3)29(19)40-4)28(35)25-16-32(26-15-22(38-2)7-10-24(25)26)41(36,37)23-8-5-20(6-9-23)11-12-30(31,17-33)18-34/h5-10,13-16,33-34H,11-12,17-18,31H2,1-4H3.
What are the key properties of [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone?
[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone has a molecular weight of 582.68 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone is sourced from PubChem (CID 58078834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).