2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

C24H30N4O3 — CID 3144609

IUPAC2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESCOCCCNC(=O)Cn1cc(C=C(C#N)C(=O)NC2CCCCC2)c2ccccc21
InChIInChI=1S/C24H30N4O3/c1-31-13-7-12-26-23(29)17-28-16-19(21-10-5-6-11-22(21)28)14-18(15-25)24(30)27-20-8-3-2-4-9-20/h5-6,10-11,14,16,20H,2-4,7-9,12-13,17H2,1H3,(H,26,29)(H,27,30)
InChIKeyNSDCBXNEUOAQDM-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.15
Rot. Bonds9

About 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (PubChem CID 3144609) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
PubChem CID3144609
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESCOCCCNC(=O)Cn1cc(C=C(C#N)C(=O)NC2CCCCC2)c2ccccc21
InChIInChI=1S/C24H30N4O3/c1-31-13-7-12-26-23(29)17-28-16-19(21-10-5-6-11-22(21)28)14-18(15-25)24(30)27-20-8-3-2-4-9-20/h5-6,10-11,14,16,20H,2-4,7-9,12-13,17H2,1H3,(H,26,29)(H,27,30)
InChIKeyNSDCBXNEUOAQDM-UHFFFAOYSA-N
XLogP3.15
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 5292421
(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234754
(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40502977
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3143635
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3142047
(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 1146055
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide (CID 3144609) is 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is COCCCNC(=O)Cn1cc(C=C(C#N)C(=O)NC2CCCCC2)c2ccccc21.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
The InChIKey is NSDCBXNEUOAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-31-13-7-12-26-23(29)17-28-16-19(21-10-5-6-11-22(21)28)14-18(15-25)24(30)27-20-8-3-2-4-9-20/h5-6,10-11,14,16,20H,2-4,7-9,12-13,17H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3144609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).