2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid

C23H27NO4 — CID 3258006

IUPAC2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1OCC
InChIInChI=1S/C23H27NO4/c1-5-27-19-11-10-15(12-20(19)28-6-2)22-18(13-21(25)26)17-9-7-8-16(14(3)4)23(17)24-22/h7-12,14,24H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyVTTZXIPTPVTBOE-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.38
Rot. Bonds8

About 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid

2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid (PubChem CID 3258006) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
PubChem CID3258006
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1OCC
InChIInChI=1S/C23H27NO4/c1-5-27-19-11-10-15(12-20(19)28-6-2)22-18(13-21(25)26)17-9-7-8-16(14(3)4)23(17)24-22/h7-12,14,24H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyVTTZXIPTPVTBOE-UHFFFAOYSA-N
XLogP5.38
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-propan-2-yl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]acetic acid
CID 3264642
2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4690514
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3596944
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280
2-[2-(2,5-dimethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4262212
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid (CID 3258006) is 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid is CCOc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The InChIKey is VTTZXIPTPVTBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-27-19-11-10-15(12-20(19)28-6-2)22-18(13-21(25)26)17-9-7-8-16(14(3)4)23(17)24-22/h7-12,14,24H,5-6,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid has a molecular weight of 381.47 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3258006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).