3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid

C27H27NO5 — CID 42778189

IUPAC3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOc1ccc(Cn2cc(C(CC(=O)O)c3cc(OC)cc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C27H27NO5/c1-31-20-10-8-18(9-11-20)16-28-17-25(23-6-4-5-7-26(23)28)24(15-27(29)30)19-12-21(32-2)14-22(13-19)33-3/h4-14,17,24H,15-16H2,1-3H3,(H,29,30)
InChIKeyFHVVOMGTYPSMTO-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.32
Rot. Bonds9

About 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid

3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 42778189) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID42778189
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOc1ccc(Cn2cc(C(CC(=O)O)c3cc(OC)cc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C27H27NO5/c1-31-20-10-8-18(9-11-20)16-28-17-25(23-6-4-5-7-26(23)28)24(15-27(29)30)19-12-21(32-2)14-22(13-19)33-3/h4-14,17,24H,15-16H2,1-3H3,(H,29,30)
InChIKeyFHVVOMGTYPSMTO-UHFFFAOYSA-N
XLogP5.32
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 71957654
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 4522568
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 98622895
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93110467
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
N-tert-butyl-3-(3,5-dimethoxyphenyl)-3-(1-ethylindol-3-yl)propanamide
CID 42801322
N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
3-(4-tert-butylphenyl)-N-(2-methoxyethyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 90488594
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 42778189) is 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid is COc1ccc(Cn2cc(C(CC(=O)O)c3cc(OC)cc(OC)c3)c3ccccc32)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is FHVVOMGTYPSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-31-20-10-8-18(9-11-20)16-28-17-25(23-6-4-5-7-26(23)28)24(15-27(29)30)19-12-21(32-2)14-22(13-19)33-3/h4-14,17,24H,15-16H2,1-3H3,(H,29,30).
What are the key properties of 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 42778189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).