1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide

C30H34N4O3 — CID 1132228

IUPAC1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCC(C(N)=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H34N4O3/c1-30(2,3)24-8-10-25(11-9-24)37-17-16-34-20-23(26-6-4-5-7-27(26)34)18-22(19-31)29(36)33-14-12-21(13-15-33)28(32)35/h4-11,18,20-21H,12-17H2,1-3H3,(H2,32,35)/b22-18+
InChIKeyCWVPOMAAHCOHQT-RELWKKBWSA-N
MW498.63 g/mol
LogP4.65
Rot. Bonds7

About 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide

1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 1132228) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
PubChem CID1132228
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCC(C(N)=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H34N4O3/c1-30(2,3)24-8-10-25(11-9-24)37-17-16-34-20-23(26-6-4-5-7-27(26)34)18-22(19-31)29(36)33-14-12-21(13-15-33)28(32)35/h4-11,18,20-21H,12-17H2,1-3H3,(H2,32,35)/b22-18+
InChIKeyCWVPOMAAHCOHQT-RELWKKBWSA-N
XLogP4.65
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 1132149
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234754
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3142047

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide (CID 1132228) is 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCC(C(N)=O)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is CWVPOMAAHCOHQT-RELWKKBWSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-30(2,3)24-8-10-25(11-9-24)37-17-16-34-20-23(26-6-4-5-7-27(26)34)18-22(19-31)29(36)33-14-12-21(13-15-33)28(32)35/h4-11,18,20-21H,12-17H2,1-3H3,(H2,32,35)/b22-18+.
What are the key properties of 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide?
1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 1132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).