1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one

C20H23NOS — CID 147397910

IUPAC1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one
SMILESCCCCC(=O)CCC(c1ccsc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23NOS/c1-2-3-6-16(22)9-10-17(15-11-12-23-14-15)19-13-21-20-8-5-4-7-18(19)20/h4-5,7-8,11-14,17,21H,2-3,6,9-10H2,1H3
InChIKeyDODUVCIBFBIITA-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.90
Rot. Bonds8

About 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one

1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one (PubChem CID 147397910) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one
PubChem CID147397910
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one
SMILESCCCCC(=O)CCC(c1ccsc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23NOS/c1-2-3-6-16(22)9-10-17(15-11-12-23-14-15)19-13-21-20-8-5-4-7-18(19)20/h4-5,7-8,11-14,17,21H,2-3,6,9-10H2,1H3
InChIKeyDODUVCIBFBIITA-UHFFFAOYSA-N
XLogP5.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
N-[(R)-1H-indol-3-yl(phenyl)methyl]-N-methylpentanamide
CID 26741856
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
1H-indol-3-ol;octadecanoic acid
CID 22916327
N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylpentanamide
CID 45148699
3-[(1R)-1-thiophen-3-ylprop-2-enyl]-1H-indole
CID 134968815
3-(7-ethyl-1H-indol-3-yl)-N-hexyl-3-thiophen-3-ylpropanamide
CID 4150778
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
CID 157309360
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one?
The IUPAC name of 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one (CID 147397910) is 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one?
The canonical SMILES for 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one is CCCCC(=O)CCC(c1ccsc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one?
The InChIKey is DODUVCIBFBIITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-2-3-6-16(22)9-10-17(15-11-12-23-14-15)19-13-21-20-8-5-4-7-18(19)20/h4-5,7-8,11-14,17,21H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one?
1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one has a molecular weight of 325.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one is sourced from PubChem (CID 147397910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).