4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole

C15H20ClNS — CID 117172066

IUPAC4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
SMILESCC(C)SCc1cn(C(C)C)c2cccc(Cl)c12
InChIInChI=1S/C15H20ClNS/c1-10(2)17-8-12(9-18-11(3)4)15-13(16)6-5-7-14(15)17/h5-8,10-11H,9H2,1-4H3
InChIKeyQBMMZLIKSSIWNR-UHFFFAOYSA-N
MW281.85 g/mol
LogP5.52
Rot. Bonds4

About 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole

4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole (PubChem CID 117172066) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole.

Molecular Properties

Compound Name4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
PubChem CID117172066
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
SMILESCC(C)SCc1cn(C(C)C)c2cccc(Cl)c12
InChIInChI=1S/C15H20ClNS/c1-10(2)17-8-12(9-18-11(3)4)15-13(16)6-5-7-14(15)17/h5-8,10-11H,9H2,1-4H3
InChIKeyQBMMZLIKSSIWNR-UHFFFAOYSA-N
XLogP5.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.85
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-1-propan-2-ylindol-3-yl)methyl]cyclopropanamine
CID 117171695
1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
CID 117119721
1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indol-6-ol
CID 117179103
5-fluoro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117175718
2-(4-chloro-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117119738
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
N,N-dimethyl-1-(4-methyl-1-propan-2-ylindol-3-yl)methanamine
CID 117184616
(4-fluoro-1-propan-2-ylindol-3-yl)methanamine
CID 117119687
7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
CID 117181603
3-(2-aminopropyl)-1-propan-2-ylindol-4-ol
CID 83918695
4-fluoro-3-(methoxymethyl)-1-propan-2-ylindole
CID 117172053
[3-[(dimethylamino)methyl]-1-propan-2-ylindol-4-yl]methanamine
CID 117171620

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole?
The IUPAC name of 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole (CID 117172066) is 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole.
What is the SMILES notation for 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole?
The canonical SMILES for 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole is CC(C)SCc1cn(C(C)C)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole?
The InChIKey is QBMMZLIKSSIWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c1-10(2)17-8-12(9-18-11(3)4)15-13(16)6-5-7-14(15)17/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole?
4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole has a molecular weight of 281.85 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole is sourced from PubChem (CID 117172066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).