4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid

C27H25NO3 — CID 67754291

IUPAC4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(c2ccccc2)n2ccc3cc(CC(C)=CC(=O)O)ccc32)cc1
InChIInChI=1S/C27H25NO3/c1-19(17-26(29)30)16-20-8-13-25-23(18-20)14-15-28(25)27(21-6-4-3-5-7-21)22-9-11-24(31-2)12-10-22/h3-15,17-18,27H,16H2,1-2H3,(H,29,30)
InChIKeyOFIFVOCKEBLILA-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.86
Rot. Bonds7

About 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid

4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid (PubChem CID 67754291) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
PubChem CID67754291
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(c2ccccc2)n2ccc3cc(CC(C)=CC(=O)O)ccc32)cc1
InChIInChI=1S/C27H25NO3/c1-19(17-26(29)30)16-20-8-13-25-23(18-20)14-15-28(25)27(21-6-4-3-5-7-21)22-9-11-24(31-2)12-10-22/h3-15,17-18,27H,16H2,1-2H3,(H,29,30)
InChIKeyOFIFVOCKEBLILA-UHFFFAOYSA-N
XLogP5.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
CID 67753810
3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
CID 67754225
4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid
CID 67753951
1-(1-benzhydrylindol-5-yl)ethanone
CID 10087707
(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid
CID 19742033
(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
CID 10433143
2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282497
(2R)-2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282498
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
CID 69457423
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid (CID 67754291) is 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid is COc1ccc(C(c2ccccc2)n2ccc3cc(CC(C)=CC(=O)O)ccc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid?
The InChIKey is OFIFVOCKEBLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-19(17-26(29)30)16-20-8-13-25-23(18-20)14-15-28(25)27(21-6-4-3-5-7-21)22-9-11-24(31-2)12-10-22/h3-15,17-18,27H,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid?
4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 67754291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).