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

C32H31F2N5O — CID 50939731

IUPAC4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccc3c(ccn3C)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C32H31F2N5O/c1-19-29(21-5-6-26-20(13-21)7-8-37(26)4)36-25-15-22(33)14-24(34)28(25)30(19)39-18-32(2,3)31-27(39)16-23(17-35-31)38-9-11-40-12-10-38/h5-8,13-17H,9-12,18H2,1-4H3
InChIKeyXQWIUPQRLNJTAM-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.64
Rot. Bonds3

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

4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939731) has the molecular formula C32H31F2N5O and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50939731
Molecular FormulaC32H31F2N5O
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccc3c(ccn3C)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C32H31F2N5O/c1-19-29(21-5-6-26-20(13-21)7-8-37(26)4)36-25-15-22(33)14-24(34)28(25)30(19)39-18-32(2,3)31-27(39)16-23(17-35-31)38-9-11-40-12-10-38/h5-8,13-17H,9-12,18H2,1-4H3
InChIKeyXQWIUPQRLNJTAM-UHFFFAOYSA-N
XLogP6.64
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-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-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939731) is 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-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-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2ccc3c(ccn3C)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is XQWIUPQRLNJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O/c1-19-29(21-5-6-26-20(13-21)7-8-37(26)4)36-25-15-22(33)14-24(34)28(25)30(19)39-18-32(2,3)31-27(39)16-23(17-35-31)38-9-11-40-12-10-38/h5-8,13-17H,9-12,18H2,1-4H3.
What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 539.63 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-3-methyl-2-(1-methylindol-5-yl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).