1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone

C28H27NO3 — CID 59066246

IUPAC1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
SMILESCOc1cccc(-c2c(C(C)=O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C28H27NO3/c1-19(30)28-27(22-8-6-9-23(16-22)31-2)25-11-3-4-12-26(25)29(28)17-21-7-5-10-24(15-21)32-18-20-13-14-20/h3-12,15-16,20H,13-14,17-18H2,1-2H3
InChIKeyIIDVFNMJQWQJKW-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.36
Rot. Bonds8

About 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone

1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone (PubChem CID 59066246) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
PubChem CID59066246
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
SMILESCOc1cccc(-c2c(C(C)=O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C28H27NO3/c1-19(30)28-27(22-8-6-9-23(16-22)31-2)25-11-3-4-12-26(25)29(28)17-21-7-5-10-24(15-21)32-18-20-13-14-20/h3-12,15-16,20H,13-14,17-18H2,1-2H3
InChIKeyIIDVFNMJQWQJKW-UHFFFAOYSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone with MolForge

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Related Compounds

1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
[3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indol-2-yl]methanol
CID 142136286
5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
CID 142136250
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
CID 22676836
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 142136236
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
CID 142136243
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone?
The IUPAC name of 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone (CID 59066246) is 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone is COc1cccc(-c2c(C(C)=O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.
What is the InChIKey of 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone?
The InChIKey is IIDVFNMJQWQJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-19(30)28-27(22-8-6-9-23(16-22)31-2)25-11-3-4-12-26(25)29(28)17-21-7-5-10-24(15-21)32-18-20-13-14-20/h3-12,15-16,20H,13-14,17-18H2,1-2H3.
What are the key properties of 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone?
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone is sourced from PubChem (CID 59066246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).