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

C14H15NO2 — CID 15946262

IUPACmethyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
SMILESC=C(Cc1c(C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H15NO2/c1-9(14(16)17-3)8-12-10(2)15-13-7-5-4-6-11(12)13/h4-7,15H,1,8H2,2-3H3
InChIKeyVCMRCDIHRIAXHZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.75
Rot. Bonds3

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

methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate (PubChem CID 15946262) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
PubChem CID15946262
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
SMILESC=C(Cc1c(C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H15NO2/c1-9(14(16)17-3)8-12-10(2)15-13-7-5-4-6-11(12)13/h4-7,15H,1,8H2,2-3H3
InChIKeyVCMRCDIHRIAXHZ-UHFFFAOYSA-N
XLogP2.75
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-N-(2-methylprop-2-enyl)acetamide
CID 114619029
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31886769
methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
CID 97256616
N-(2-hydroxyphenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31984043
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate (CID 15946262) is methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate is C=C(Cc1c(C)[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate?
The InChIKey is VCMRCDIHRIAXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(14(16)17-3)8-12-10(2)15-13-7-5-4-6-11(12)13/h4-7,15H,1,8H2,2-3H3.
What are the key properties of methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate?
methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 15946262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).