methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate

C23H24N2O3 — CID 123643977

IUPACmethyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C)c2ccccc21
InChIInChI=1S/C23H24N2O3/c1-16-8-4-5-9-18(16)12-13-22(26)24-17(2)14-19-15-25(23(27)28-3)21-11-7-6-10-20(19)21/h4-13,15,17H,14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyUPGRCKBKGMUZLZ-QGZVFWFLSA-N
MW376.46 g/mol
LogP4.32
Rot. Bonds5

About methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate

methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate (PubChem CID 123643977) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
PubChem CID123643977
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C)c2ccccc21
InChIInChI=1S/C23H24N2O3/c1-16-8-4-5-9-18(16)12-13-22(26)24-17(2)14-19-15-25(23(27)28-3)21-11-7-6-10-20(19)21/h4-13,15,17H,14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyUPGRCKBKGMUZLZ-QGZVFWFLSA-N
XLogP4.32
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate with MolForge

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Related Compounds

methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
CID 123429481
3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
CID 123476384
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 173274623
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate (CID 123643977) is methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate is COC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C)c2ccccc21.
What is the InChIKey of methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The InChIKey is UPGRCKBKGMUZLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-8-4-5-9-18(16)12-13-22(26)24-17(2)14-19-15-25(23(27)28-3)21-11-7-6-10-20(19)21/h4-13,15,17H,14H2,1-3H3,(H,24,26)/t17-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate is sourced from PubChem (CID 123643977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).