1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one

C21H27NOS — CID 43949382

IUPAC1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCCCn1cc(SC2C(=O)C3(C)CCC2C3(C)C)c2ccccc21
InChIInChI=1S/C21H27NOS/c1-5-12-22-13-17(14-8-6-7-9-16(14)22)24-18-15-10-11-21(4,19(18)23)20(15,2)3/h6-9,13,15,18H,5,10-12H2,1-4H3
InChIKeyNSVKIXRLHMRQAK-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.54
Rot. Bonds4

About 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one (PubChem CID 43949382) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one
PubChem CID43949382
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCCCn1cc(SC2C(=O)C3(C)CCC2C3(C)C)c2ccccc21
InChIInChI=1S/C21H27NOS/c1-5-12-22-13-17(14-8-6-7-9-16(14)22)24-18-15-10-11-21(4,19(18)23)20(15,2)3/h6-9,13,15,18H,5,10-12H2,1-4H3
InChIKeyNSVKIXRLHMRQAK-UHFFFAOYSA-N
XLogP5.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(1-propylindol-3-yl)sulfanylbutanoate
CID 43949380
N-benzyl-2-(1-propylindol-3-yl)sulfanylacetamide
CID 5163816
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
4-(1-propylindol-3-yl)cyclohexane-1-carboxamide
CID 84613190
2-(1-propylindol-3-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4185632
(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053658
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propylindol-3-yl)sulfanylethanone
CID 23932853
N-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-propylindole-3-carboxamide
CID 97099072
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
(5Z)-1-cyclopropyl-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390711
(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10521865
3-tert-butyl-1-propylindole
CID 137421343

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one (CID 43949382) is 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one is CCCn1cc(SC2C(=O)C3(C)CCC2C3(C)C)c2ccccc21.
What is the InChIKey of 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The InChIKey is NSVKIXRLHMRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-5-12-22-13-17(14-8-6-7-9-16(14)22)24-18-15-10-11-21(4,19(18)23)20(15,2)3/h6-9,13,15,18H,5,10-12H2,1-4H3.
What are the key properties of 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one has a molecular weight of 341.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 43949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).