2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

C29H32N2O8 — CID 10187022

IUPAC2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(O)c(O)c3O)c2c1
InChIInChI=1S/C29H32N2O8/c1-16-19(21-14-18(36-2)6-8-22(21)30-16)10-11-31(29(35)20-7-9-23(32)27(34)26(20)33)15-17-12-24(37-3)28(39-5)25(13-17)38-4/h6-9,12-14,30,32-34H,10-11,15H2,1-5H3
InChIKeyFEYSFHRIFOMJCD-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.51
Rot. Bonds10

About 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (PubChem CID 10187022) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
PubChem CID10187022
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(O)c(O)c3O)c2c1
InChIInChI=1S/C29H32N2O8/c1-16-19(21-14-18(36-2)6-8-22(21)30-16)10-11-31(29(35)20-7-9-23(32)27(34)26(20)33)15-17-12-24(37-3)28(39-5)25(13-17)38-4/h6-9,12-14,30,32-34H,10-11,15H2,1-5H3
InChIKeyFEYSFHRIFOMJCD-UHFFFAOYSA-N
XLogP4.51
TPSA133.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (CID 10187022) is 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is COc1ccc2[nH]c(C)c(CCN(Cc3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(O)c(O)c3O)c2c1.
What is the InChIKey of 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The InChIKey is FEYSFHRIFOMJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-16-19(21-14-18(36-2)6-8-22(21)30-16)10-11-31(29(35)20-7-9-23(32)27(34)26(20)33)15-17-12-24(37-3)28(39-5)25(13-17)38-4/h6-9,12-14,30,32-34H,10-11,15H2,1-5H3.
What are the key properties of 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 10187022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).