8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline

C30H27ClFN3O2S — CID 46323073

IUPAC8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline
SMILESCc1c(C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C30H27ClFN3O2S/c1-20-29(23-9-2-3-12-27(23)35(20)19-24-25(31)10-5-11-26(24)32)21-14-17-34(18-15-21)38(36,37)28-13-4-7-22-8-6-16-33-30(22)28/h2-13,16,21H,14-15,17-19H2,1H3
InChIKeyKXVOVXNZDRFGHI-UHFFFAOYSA-N
MW548.08 g/mol
LogP6.91
Rot. Bonds5

About 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline

8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline (PubChem CID 46323073) has the molecular formula C30H27ClFN3O2S and a molecular weight of 548.08 g/mol. Its IUPAC name is 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline
PubChem CID46323073
Molecular FormulaC30H27ClFN3O2S
Molecular Weight548.08 g/mol
Exact Mass547.15
IUPAC Name8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline
SMILESCc1c(C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C30H27ClFN3O2S/c1-20-29(23-9-2-3-12-27(23)35(20)19-24-25(31)10-5-11-26(24)32)21-14-17-34(18-15-21)38(36,37)28-13-4-7-22-8-6-16-33-30(22)28/h2-13,16,21H,14-15,17-19H2,1H3
InChIKeyKXVOVXNZDRFGHI-UHFFFAOYSA-N
XLogP6.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027606
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932816
8-piperidin-1-ylsulfonylquinoline
CID 768759
N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192622
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
N-methyl-1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine
CID 119977492
1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027620

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline?
The IUPAC name of 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline (CID 46323073) is 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline.
What is the SMILES notation for 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline?
The canonical SMILES for 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline is Cc1c(C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c2ccccc2n1Cc1c(F)cccc1Cl.
What is the InChIKey of 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline?
The InChIKey is KXVOVXNZDRFGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O2S/c1-20-29(23-9-2-3-12-27(23)35(20)19-24-25(31)10-5-11-26(24)32)21-14-17-34(18-15-21)38(36,37)28-13-4-7-22-8-6-16-33-30(22)28/h2-13,16,21H,14-15,17-19H2,1H3.
What are the key properties of 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline?
8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline has a molecular weight of 548.08 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]piperidin-1-yl]sulfonylquinoline is sourced from PubChem (CID 46323073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).