2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C25H27NO5 — CID 142110832

IUPAC2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESC/C=C/C(=O)n1c(C)c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C25H27NO5/c1-6-7-23(27)26-16(2)20(21-15-19(30-5)12-13-22(21)26)14-17-8-10-18(11-9-17)31-25(3,4)24(28)29/h6-13,15H,14H2,1-5H3,(H,28,29)/b7-6+
InChIKeyPJUXPGSRZHKWOQ-VOTSOKGWSA-N
MW421.49 g/mol
LogP5.01
Rot. Bonds7

About 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142110832) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID142110832
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESC/C=C/C(=O)n1c(C)c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C25H27NO5/c1-6-7-23(27)26-16(2)20(21-15-19(30-5)12-13-22(21)26)14-17-8-10-18(11-9-17)31-25(3,4)24(28)29/h6-13,15H,14H2,1-5H3,(H,28,29)/b7-6+
InChIKeyPJUXPGSRZHKWOQ-VOTSOKGWSA-N
XLogP5.01
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 142110828
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
CID 172685117
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid
CID 143547415
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 118618271
2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 142110832) is 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is C/C=C/C(=O)n1c(C)c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2cc(OC)ccc21.
What is the InChIKey of 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PJUXPGSRZHKWOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-7-23(27)26-16(2)20(21-15-19(30-5)12-13-22(21)26)14-17-8-10-18(11-9-17)31-25(3,4)24(28)29/h6-13,15H,14H2,1-5H3,(H,28,29)/b7-6+.
What are the key properties of 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 421.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(E)-but-2-enoyl]-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142110832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).