3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile

C31H29FN4O — CID 67285758

IUPAC3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C31H29FN4O/c1-20-29(22-6-4-5-21(15-22)18-33)34-27-16-23(32)7-9-25(27)30(20)36-19-31(2,3)26-10-8-24(17-28(26)36)35-11-13-37-14-12-35/h4-10,15-17H,11-14,19H2,1-3H3
InChIKeyLMVJJOVGVMALDF-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.49
Rot. Bonds3

About 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile

3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile (PubChem CID 67285758) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile
PubChem CID67285758
Molecular FormulaC31H29FN4O
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C31H29FN4O/c1-20-29(22-6-4-5-21(15-22)18-33)34-27-16-23(32)7-9-25(27)30(20)36-19-31(2,3)26-10-8-24(17-28(26)36)35-11-13-37-14-12-35/h4-10,15-17H,11-14,19H2,1-3H3
InChIKeyLMVJJOVGVMALDF-UHFFFAOYSA-N
XLogP6.49
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile (CID 67285758) is 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile is Cc1c(-c2cccc(C#N)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile?
The InChIKey is LMVJJOVGVMALDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O/c1-20-29(22-6-4-5-21(15-22)18-33)34-27-16-23(32)7-9-25(27)30(20)36-19-31(2,3)26-10-8-24(17-28(26)36)35-11-13-37-14-12-35/h4-10,15-17H,11-14,19H2,1-3H3.
What are the key properties of 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile?
3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile is sourced from PubChem (CID 67285758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).