[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H31NO6 — CID 45270426

IUPAC[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCCO)c2c1
InChIInChI=1S/C25H31NO6/c1-29-18-9-10-19-20(16-26(21(19)15-18)11-7-5-6-8-12-27)24(28)17-13-22(30-2)25(32-4)23(14-17)31-3/h9-10,13-16,27H,5-8,11-12H2,1-4H3
InChIKeyKREHXAPBHXTACZ-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.46
Rot. Bonds12

About [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 45270426) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID45270426
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCCO)c2c1
InChIInChI=1S/C25H31NO6/c1-29-18-9-10-19-20(16-26(21(19)15-18)11-7-5-6-8-12-27)24(28)17-13-22(30-2)25(32-4)23(14-17)31-3/h9-10,13-16,27H,5-8,11-12H2,1-4H3
InChIKeyKREHXAPBHXTACZ-UHFFFAOYSA-N
XLogP4.46
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
CID 58078797
tert-butyl [6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl] carbonate
CID 67077480
[6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl] phenyl carbonate
CID 67077417
methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
(1-butyl-6-methoxy-2-methylindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 45271275
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
3-[1-(3-aminopropyl)-6-methoxyindol-3-yl]propan-1-ol
CID 83945213
(3,4-dimethoxy-5-propan-2-yloxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone
CID 177125861
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
9H-fluoren-9-ylmethyl N-[2-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl]-2-oxoethyl]carbamate
CID 11678920
1-(cyclopropylmethyl)-6-methoxyindole-3-carboxylic acid
CID 23073174

Frequently Asked Questions

What is the IUPAC name of [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 45270426) is [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCCO)c2c1.
What is the InChIKey of [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KREHXAPBHXTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-29-18-9-10-19-20(16-26(21(19)15-18)11-7-5-6-8-12-27)24(28)17-13-22(30-2)25(32-4)23(14-17)31-3/h9-10,13-16,27H,5-8,11-12H2,1-4H3.
What are the key properties of [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 441.52 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 45270426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).