(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C31H31NO5 — CID 59430947

IUPAC(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCOc1ccc2c(c1)c(C(=O)c1ccc(C)cc1)c(C)n2C/C=C/c1ccc(CO[C@H](C)C(=O)O)cc1
InChIInChI=1S/C31H31NO5/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-16-15-26(36-4)18-27(28)29)17-5-6-23-9-11-24(12-10-23)19-37-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1
InChIKeyZEEBDODARRPZHH-IOUFHMPJSA-N
MW497.59 g/mol
LogP6.20
Rot. Bonds10

About (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 59430947) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID59430947
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCOc1ccc2c(c1)c(C(=O)c1ccc(C)cc1)c(C)n2C/C=C/c1ccc(CO[C@H](C)C(=O)O)cc1
InChIInChI=1S/C31H31NO5/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-16-15-26(36-4)18-27(28)29)17-5-6-23-9-11-24(12-10-23)19-37-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1
InChIKeyZEEBDODARRPZHH-IOUFHMPJSA-N
XLogP6.20
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430934
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430835
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 59430929
(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
2-[5-methoxy-3-(4-methylbenzoyl)indazol-1-yl]propanoic acid
CID 170857590
[1-ethyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]-(4-methylphenyl)methanone
CID 162552113
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 59430947) is (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is COc1ccc2c(c1)c(C(=O)c1ccc(C)cc1)c(C)n2C/C=C/c1ccc(CO[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is ZEEBDODARRPZHH-IOUFHMPJSA-N. The full InChI is InChI=1S/C31H31NO5/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-16-15-26(36-4)18-27(28)29)17-5-6-23-9-11-24(12-10-23)19-37-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 497.59 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59430947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).