3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid

C26H25NO4 — CID 154639969

IUPAC3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)O)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C26H25NO4/c1-15(2)24-20-13-17(16-6-5-7-19(12-16)26(28)29)8-10-21(20)27-25(24)18-9-11-22(30-3)23(14-18)31-4/h5-15,27H,1-4H3,(H,28,29)
InChIKeyMRJUVAUYDSYZDE-UHFFFAOYSA-N
MW415.49 g/mol
LogP6.34
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid

3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid (PubChem CID 154639969) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid
PubChem CID154639969
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)O)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C26H25NO4/c1-15(2)24-20-13-17(16-6-5-7-19(12-16)26(28)29)8-10-21(20)27-25(24)18-9-11-22(30-3)23(14-18)31-4/h5-15,27H,1-4H3,(H,28,29)
InChIKeyMRJUVAUYDSYZDE-UHFFFAOYSA-N
XLogP6.34
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
CID 154640119
1-[3-[3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]phenyl]-N-methylmethanamine
CID 175946590
2-(3,4-dimethoxyphenyl)-3-propan-2-yl-5-(1H-pyrrol-3-yl)-1H-indole
CID 150155217
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
CID 151821417
N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyrrolidine-3-carboxamide
CID 151232986
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
CID 154639938
4-[3-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]propyl]morpholine
CID 151018513
[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155210909
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
1-[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 175946593
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
CID 158299569

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid (CID 154639969) is 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid is COc1ccc(-c2[nH]c3ccc(-c4cccc(C(=O)O)c4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid?
The InChIKey is MRJUVAUYDSYZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-15(2)24-20-13-17(16-6-5-7-19(12-16)26(28)29)8-10-21(20)27-25(24)18-9-11-22(30-3)23(14-18)31-4/h5-15,27H,1-4H3,(H,28,29).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid?
3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]benzoic acid is sourced from PubChem (CID 154639969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).