methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate

C20H19NO2 — CID 57270880

IUPACmethyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(C)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H19NO2/c1-15-17(12-13-20(22)23-2)18-10-6-7-11-19(18)21(15)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3
InChIKeyCLDAAHRZZRNJIW-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate

methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate (PubChem CID 57270880) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
PubChem CID57270880
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namemethyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(C)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H19NO2/c1-15-17(12-13-20(22)23-2)18-10-6-7-11-19(18)21(15)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3
InChIKeyCLDAAHRZZRNJIW-UHFFFAOYSA-N
XLogP4.18
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.18
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-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 59170410
methyl 3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 68545689
methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 170877439
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 87585745
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
CID 11360053
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 23606618
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate (CID 57270880) is methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate is COC(=O)C=Cc1c(C)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate?
The InChIKey is CLDAAHRZZRNJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-15-17(12-13-20(22)23-2)18-10-6-7-11-19(18)21(15)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3.
What are the key properties of methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate?
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate has a molecular weight of 305.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 57270880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).