N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide

C22H27N3O — CID 3478017

IUPACN-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide
SMILESCC1=CCCC(C)(C)C1C=CC(C)=NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H27N3O/c1-15-8-7-13-22(3,4)19(15)12-11-16(2)24-25-21(26)18-14-23-20-10-6-5-9-17(18)20/h5-6,8-12,14,19,23H,7,13H2,1-4H3,(H,25,26)
InChIKeyURTXDKJXOBFYFB-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.21
Rot. Bonds4

About N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide

N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide (PubChem CID 3478017) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide
PubChem CID3478017
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide
SMILESCC1=CCCC(C)(C)C1C=CC(C)=NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H27N3O/c1-15-8-7-13-22(3,4)19(15)12-11-16(2)24-25-21(26)18-14-23-20-10-6-5-9-17(18)20/h5-6,8-12,14,19,23H,7,13H2,1-4H3,(H,25,26)
InChIKeyURTXDKJXOBFYFB-UHFFFAOYSA-N
XLogP5.21
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide with MolForge

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Related Compounds

2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
CID 7244982
1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
CID 40539368
N-(propan-2-ylideneamino)-1H-indole-3-carboxamide
CID 3706712
N-(1-methylcyclopropyl)-1H-indole-3-carboxamide
CID 115634491
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 92957541
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 6371781
N-(heptan-4-ylideneamino)-1H-indole-3-carboxamide
CID 5146585
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5410905
N-[1-(4-fluorophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 3109037
N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]-1H-indole-3-carboxamide
CID 5411742
2-hydroxy-N-[(Z)-1-(1H-indol-3-yl)ethylideneamino]benzamide
CID 136801988
N-[(E)-1-(furan-2-yl)ethylideneamino]-1H-indole-3-carboxamide
CID 5340769

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide (CID 3478017) is N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide is CC1=CCCC(C)(C)C1C=CC(C)=NNC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide?
The InChIKey is URTXDKJXOBFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-15-8-7-13-22(3,4)19(15)12-11-16(2)24-25-21(26)18-14-23-20-10-6-5-9-17(18)20/h5-6,8-12,14,19,23H,7,13H2,1-4H3,(H,25,26).
What are the key properties of N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide?
N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 3478017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).