methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate

C21H23NO3 — CID 15598884

IUPACmethyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(C(=O)CC2(C)C=CCCC2)c2ccccc12
InChIInChI=1S/C21H23NO3/c1-21(12-6-3-7-13-21)14-19(23)22-15-16(10-11-20(24)25-2)17-8-4-5-9-18(17)22/h4-6,8-12,15H,3,7,13-14H2,1-2H3/b11-10+
InChIKeyZLIGEASEAWTQAT-ZHACJKMWSA-N
MW337.42 g/mol
LogP4.60
Rot. Bonds4

About methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate

methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate (PubChem CID 15598884) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate
PubChem CID15598884
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(C(=O)CC2(C)C=CCCC2)c2ccccc12
InChIInChI=1S/C21H23NO3/c1-21(12-6-3-7-13-21)14-19(23)22-15-16(10-11-20(24)25-2)17-8-4-5-9-18(17)22/h4-6,8-12,15H,3,7,13-14H2,1-2H3/b11-10+
InChIKeyZLIGEASEAWTQAT-ZHACJKMWSA-N
XLogP4.60
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate
CID 18345324
1-(1-acetylindol-3-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554546
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
1-(3-methylbutanoyl)indole-3-carbaldehyde
CID 82115500
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
CID 155387918
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate (CID 15598884) is methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate is COC(=O)/C=C/c1cn(C(=O)CC2(C)C=CCCC2)c2ccccc12.
What is the InChIKey of methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate?
The InChIKey is ZLIGEASEAWTQAT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(12-6-3-7-13-21)14-19(23)22-15-16(10-11-20(24)25-2)17-8-4-5-9-18(17)22/h4-6,8-12,15H,3,7,13-14H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate?
methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-(1-methylcyclohex-2-en-1-yl)acetyl]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 15598884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).