2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol

C27H29NO5 — CID 102203268

IUPAC2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol
SMILESCOc1ccc(C(c2cc(OC)c(OC)cc2CCO)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C27H29NO5/c1-30-23-10-9-18(14-24(23)31-2)27(21-16-28-22-8-6-5-7-19(21)22)20-15-26(33-4)25(32-3)13-17(20)11-12-29/h5-10,13-16,27-29H,11-12H2,1-4H3
InChIKeyKBZYVQDAEYYYJG-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.92
Rot. Bonds9

About 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol

2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol (PubChem CID 102203268) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol
PubChem CID102203268
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol
SMILESCOc1ccc(C(c2cc(OC)c(OC)cc2CCO)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C27H29NO5/c1-30-23-10-9-18(14-24(23)31-2)27(21-16-28-22-8-6-5-7-19(21)22)20-15-26(33-4)25(32-3)13-17(20)11-12-29/h5-10,13-16,27-29H,11-12H2,1-4H3
InChIKeyKBZYVQDAEYYYJG-UHFFFAOYSA-N
XLogP4.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate
CID 102312560
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 60606874
2-[4-[bis(1H-indol-3-yl)methyl]-2-ethoxyphenoxy]acetic acid
CID 2907269
3-[1H-indol-3-yl-(4-methoxynaphthalen-1-yl)methyl]-1H-indole
CID 4200527
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
CID 46354806
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)propanamide
CID 42802192
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 172694399
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol (CID 102203268) is 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol is COc1ccc(C(c2cc(OC)c(OC)cc2CCO)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol?
The InChIKey is KBZYVQDAEYYYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-30-23-10-9-18(14-24(23)31-2)27(21-16-28-22-8-6-5-7-19(21)22)20-15-26(33-4)25(32-3)13-17(20)11-12-29/h5-10,13-16,27-29H,11-12H2,1-4H3.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol?
2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol has a molecular weight of 447.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol is sourced from PubChem (CID 102203268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).