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

C23H21N3O3 — CID 123429481

IUPACmethyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C#N)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-16(25-22(27)12-11-17-7-3-4-8-18(17)14-24)13-19-15-26(23(28)29-2)21-10-6-5-9-20(19)21/h3-12,15-16H,13H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeySUZVOVOEWQZSLM-MRXNPFEDSA-N
MW387.44 g/mol
LogP3.89
Rot. Bonds5

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

methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate (PubChem CID 123429481) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
PubChem CID123429481
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namemethyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C#N)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-16(25-22(27)12-11-17-7-3-4-8-18(17)14-24)13-19-15-26(23(28)29-2)21-10-6-5-9-20(19)21/h3-12,15-16H,13H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeySUZVOVOEWQZSLM-MRXNPFEDSA-N
XLogP3.89
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2R)-2-[3-(2-methylphenyl)prop-2-enoylamino]propyl]indole-1-carboxylate
CID 123643977
3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
CID 123476384
methyl 3-(cyanomethyl)indole-1-carboxylate
CID 611773
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
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
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 173274623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate (CID 123429481) is methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate is COC(=O)n1cc(C[C@@H](C)NC(=O)C=Cc2ccccc2C#N)c2ccccc21.
What is the InChIKey of methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
The InChIKey is SUZVOVOEWQZSLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16(25-22(27)12-11-17-7-3-4-8-18(17)14-24)13-19-15-26(23(28)29-2)21-10-6-5-9-20(19)21/h3-12,15-16H,13H2,1-2H3,(H,25,27)/t16-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate?
methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[3-(2-cyanophenyl)prop-2-enoylamino]propyl]indole-1-carboxylate is sourced from PubChem (CID 123429481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).