methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate

C19H17NO2 — CID 154926307

IUPACmethyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2C)c1
InChIInChI=1S/C19H17NO2/c1-14-5-3-4-6-17(14)20-12-11-16-13-15(7-9-18(16)20)8-10-19(21)22-2/h3-13H,1-2H3/b10-8+
InChIKeyHKTMNWGBABNQFV-CSKARUKUSA-N
MW291.35 g/mol
LogP4.13
Rot. Bonds3

About methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate

methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate (PubChem CID 154926307) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
PubChem CID154926307
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2C)c1
InChIInChI=1S/C19H17NO2/c1-14-5-3-4-6-17(14)20-12-11-16-13-15(7-9-18(16)20)8-10-19(21)22-2/h3-13H,1-2H3/b10-8+
InChIKeyHKTMNWGBABNQFV-CSKARUKUSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
CID 58460261
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid
CID 68517943
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid
CID 74020644
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate (CID 154926307) is methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2C)c1.
What is the InChIKey of methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate?
The InChIKey is HKTMNWGBABNQFV-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-5-3-4-6-17(14)20-12-11-16-13-15(7-9-18(16)20)8-10-19(21)22-2/h3-13H,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate?
methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate is sourced from PubChem (CID 154926307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).