3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole

C29H35FN2O2S — CID 158114327

IUPAC3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole
SMILESC=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ccc(CS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](C)C1
InChIInChI=1S/C29H35FN2O2S/c1-20-17-32(21(2)23-6-4-5-7-23)15-14-26(20)28-18-31(3)29-13-8-22(16-27(28)29)19-35(33,34)25-11-9-24(30)10-12-25/h8-13,16,18,20,23,26H,2,4-7,14-15,17,19H2,1,3H3/t20-,26+/m0/s1
InChIKeyBQFDLQFKUOIXMR-RXFWQSSRSA-N
MW494.68 g/mol
LogP6.42
Rot. Bonds6

About 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole

3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole (PubChem CID 158114327) has the molecular formula C29H35FN2O2S and a molecular weight of 494.68 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole.

Molecular Properties

Compound Name3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole
PubChem CID158114327
Molecular FormulaC29H35FN2O2S
Molecular Weight494.68 g/mol
Exact Mass494.24
IUPAC Name3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole
SMILESC=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ccc(CS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](C)C1
InChIInChI=1S/C29H35FN2O2S/c1-20-17-32(21(2)23-6-4-5-7-23)15-14-26(20)28-18-31(3)29-13-8-22(16-27(28)29)19-35(33,34)25-11-9-24(30)10-12-25/h8-13,16,18,20,23,26H,2,4-7,14-15,17,19H2,1,3H3/t20-,26+/m0/s1
InChIKeyBQFDLQFKUOIXMR-RXFWQSSRSA-N
XLogP6.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole?
The IUPAC name of 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole (CID 158114327) is 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole.
What is the SMILES notation for 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole?
The canonical SMILES for 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole is C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ccc(CS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole?
The InChIKey is BQFDLQFKUOIXMR-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H35FN2O2S/c1-20-17-32(21(2)23-6-4-5-7-23)15-14-26(20)28-18-31(3)29-13-8-22(16-27(28)29)19-35(33,34)25-11-9-24(30)10-12-25/h8-13,16,18,20,23,26H,2,4-7,14-15,17,19H2,1,3H3/t20-,26+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole?
3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole has a molecular weight of 494.68 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylmethyl]-1-methylindole is sourced from PubChem (CID 158114327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).