6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline

C28H31ClN4 — CID 44527008

IUPAC6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline
SMILESClc1ccc2nccc(N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31ClN4/c29-22-5-6-27-24(17-22)28(7-12-30-27)33-15-8-20(9-16-33)19-32-13-10-21(11-14-32)25-18-31-26-4-2-1-3-23(25)26/h1-7,12,17-18,20-21,31H,8-11,13-16,19H2
InChIKeyFWTLDSLGEGIFGL-UHFFFAOYSA-N
MW459.04 g/mol
LogP6.47
Rot. Bonds4

About 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline

6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline (PubChem CID 44527008) has the molecular formula C28H31ClN4 and a molecular weight of 459.04 g/mol. Its IUPAC name is 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline
PubChem CID44527008
Molecular FormulaC28H31ClN4
Molecular Weight459.04 g/mol
Exact Mass458.22
IUPAC Name6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline
SMILESClc1ccc2nccc(N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31ClN4/c29-22-5-6-27-24(17-22)28(7-12-30-27)33-15-8-20(9-16-33)19-32-13-10-21(11-14-32)25-18-31-26-4-2-1-3-23(25)26/h1-7,12,17-18,20-21,31H,8-11,13-16,19H2
InChIKeyFWTLDSLGEGIFGL-UHFFFAOYSA-N
XLogP6.47
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline?
The IUPAC name of 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline (CID 44527008) is 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline.
What is the SMILES notation for 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline?
The canonical SMILES for 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline is Clc1ccc2nccc(N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)c2c1.
What is the InChIKey of 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline?
The InChIKey is FWTLDSLGEGIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4/c29-22-5-6-27-24(17-22)28(7-12-30-27)33-15-8-20(9-16-33)19-32-13-10-21(11-14-32)25-18-31-26-4-2-1-3-23(25)26/h1-7,12,17-18,20-21,31H,8-11,13-16,19H2.
What are the key properties of 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline?
6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline has a molecular weight of 459.04 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline is sourced from PubChem (CID 44527008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).