4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine

C30H29ClFN3O — CID 50938606

IUPAC4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
SMILESCc1c(-c2ccccc2F)nc2cccc(Cl)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C30H29ClFN3O/c1-19-28(21-7-4-5-9-24(21)32)33-25-10-6-8-23(31)27(25)29(19)35-18-30(2,3)22-12-11-20(17-26(22)35)34-13-15-36-16-14-34/h4-12,17H,13-16,18H2,1-3H3
InChIKeyHUCZUBPDRKPUDB-UHFFFAOYSA-N
MW502.03 g/mol
LogP7.27
Rot. Bonds3

About 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine

4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (PubChem CID 50938606) has the molecular formula C30H29ClFN3O and a molecular weight of 502.03 g/mol. Its IUPAC name is 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
PubChem CID50938606
Molecular FormulaC30H29ClFN3O
Molecular Weight502.03 g/mol
Exact Mass501.20
IUPAC Name4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine
SMILESCc1c(-c2ccccc2F)nc2cccc(Cl)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C30H29ClFN3O/c1-19-28(21-7-4-5-9-24(21)32)33-25-10-6-8-23(31)27(25)29(19)35-18-30(2,3)22-12-11-20(17-26(22)35)34-13-15-36-16-14-34/h4-12,17H,13-16,18H2,1-3H3
InChIKeyHUCZUBPDRKPUDB-UHFFFAOYSA-N
XLogP7.27
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The IUPAC name of 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine (CID 50938606) is 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine.
What is the SMILES notation for 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The canonical SMILES for 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine is Cc1c(-c2ccccc2F)nc2cccc(Cl)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
The InChIKey is HUCZUBPDRKPUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O/c1-19-28(21-7-4-5-9-24(21)32)33-25-10-6-8-23(31)27(25)29(19)35-18-30(2,3)22-12-11-20(17-26(22)35)34-13-15-36-16-14-34/h4-12,17H,13-16,18H2,1-3H3.
What are the key properties of 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine?
4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine has a molecular weight of 502.03 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-chloro-2-(2-fluorophenyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-indol-6-yl]morpholine is sourced from PubChem (CID 50938606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).