2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C20H25N3O — CID 9370713

IUPAC2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C20H25N3O/c1-19(2)14-8-9-20(19,3)17(11-14)22-23-18(24)10-13-12-21-16-7-5-4-6-15(13)16/h4-7,12,14,21H,8-11H2,1-3H3,(H,23,24)/b22-17+/t14-,20+/m0/s1
InChIKeyLXJDGEFMSHBOQB-UKTLLCOVSA-N
MW323.44 g/mol
LogP4.03
Rot. Bonds3

About 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 9370713) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID9370713
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C20H25N3O/c1-19(2)14-8-9-20(19,3)17(11-14)22-23-18(24)10-13-12-21-16-7-5-4-6-15(13)16/h4-7,12,14,21H,8-11H2,1-3H3,(H,23,24)/b22-17+/t14-,20+/m0/s1
InChIKeyLXJDGEFMSHBOQB-UKTLLCOVSA-N
XLogP4.03
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 75616266
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327909
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
CID 23327836
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328053
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327980
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 6186276
N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2-(1H-indol-3-yl)acetamide
CID 139074548
N-(3,4-dimethylcyclohexyl)-2-(1H-indol-3-yl)acetamide
CID 64742201
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(1H-indol-3-yl)acetamide
CID 43594469
N'-[2-(1H-indol-3-yl)acetyl]cyclobutanecarbohydrazide
CID 29437842

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 9370713) is 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)Cc1c[nH]c3ccccc13)C2.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is LXJDGEFMSHBOQB-UKTLLCOVSA-N. The full InChI is InChI=1S/C20H25N3O/c1-19(2)14-8-9-20(19,3)17(11-14)22-23-18(24)10-13-12-21-16-7-5-4-6-15(13)16/h4-7,12,14,21H,8-11H2,1-3H3,(H,23,24)/b22-17+/t14-,20+/m0/s1.
What are the key properties of 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 323.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 9370713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).