methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate

C18H15NO2 — CID 72733964

IUPACmethyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H15NO2/c1-21-17(20)12-11-15-14-9-5-6-10-16(14)19-18(15)13-7-3-2-4-8-13/h2-12,19H,1H3
InChIKeyKHOIGLFHLGIXMO-UHFFFAOYSA-N
MW277.32 g/mol
LogP4.02
Rot. Bonds3

About methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate

methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (PubChem CID 72733964) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
PubChem CID72733964
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Namemethyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H15NO2/c1-21-17(20)12-11-15-14-9-5-6-10-16(14)19-18(15)13-7-3-2-4-8-13/h2-12,19H,1H3
InChIKeyKHOIGLFHLGIXMO-UHFFFAOYSA-N
XLogP4.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[(E)-prop-1-enyl]-1H-indol-3-yl]prop-2-enoate
CID 14361996
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one
CID 45141741
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135506299
methyl 3-(1,2-diphenylindol-3-yl)prop-2-enoate
CID 169479953
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
[chloro(dimethyl)silyl] N'-[(Z)-[(E)-1-phenyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enylidene]amino]carbamimidate
CID 135415191
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (CID 72733964) is methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is COC(=O)C=Cc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The InChIKey is KHOIGLFHLGIXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-21-17(20)12-11-15-14-9-5-6-10-16(14)19-18(15)13-7-3-2-4-8-13/h2-12,19H,1H3.
What are the key properties of methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 72733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).