4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C31H29F2N5O — CID 50939732

IUPAC4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cccc3[nH]ccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H29F2N5O/c1-18-28(22-5-4-6-24-21(22)7-8-34-24)36-25-14-19(32)13-23(33)27(25)29(18)38-17-31(2,3)30-26(38)15-20(16-35-30)37-9-11-39-12-10-37/h4-8,13-16,34H,9-12,17H2,1-3H3
InChIKeyMXGORDACDVYALE-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.63
Rot. Bonds3

About 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939732) has the molecular formula C31H29F2N5O and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50939732
Molecular FormulaC31H29F2N5O
Molecular Weight525.60 g/mol
Exact Mass525.23
IUPAC Name4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cccc3[nH]ccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H29F2N5O/c1-18-28(22-5-4-6-24-21(22)7-8-34-24)36-25-14-19(32)13-23(33)27(25)29(18)38-17-31(2,3)30-26(38)15-20(16-35-30)37-9-11-39-12-10-37/h4-8,13-16,34H,9-12,17H2,1-3H3
InChIKeyMXGORDACDVYALE-UHFFFAOYSA-N
XLogP6.63
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939732) is 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2cccc3[nH]ccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is MXGORDACDVYALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O/c1-18-28(22-5-4-6-24-21(22)7-8-34-24)36-25-14-19(32)13-23(33)27(25)29(18)38-17-31(2,3)30-26(38)15-20(16-35-30)37-9-11-39-12-10-37/h4-8,13-16,34H,9-12,17H2,1-3H3.
What are the key properties of 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 525.60 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).