4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

C32H36N6O2 — CID 58125019

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCOCC4)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C32H36N6O2/c1-23-28-8-11-35-31(28)7-6-30(23)36-32-25(20-33)21-34-22-29(32)24-2-4-27(5-3-24)40-19-14-37-12-9-26(10-13-37)38-15-17-39-18-16-38/h2-8,11,21-22,26,35H,9-10,12-19H2,1H3,(H,34,36)
InChIKeyQKFGGOZXPGBIFV-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.33
Rot. Bonds8

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 58125019) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID58125019
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCOCC4)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C32H36N6O2/c1-23-28-8-11-35-31(28)7-6-30(23)36-32-25(20-33)21-34-22-29(32)24-2-4-27(5-3-24)40-19-14-37-12-9-26(10-13-37)38-15-17-39-18-16-38/h2-8,11,21-22,26,35H,9-10,12-19H2,1H3,(H,34,36)
InChIKeyQKFGGOZXPGBIFV-UHFFFAOYSA-N
XLogP5.33
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 58125019) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCOCC4)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is QKFGGOZXPGBIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-23-28-8-11-35-31(28)7-6-30(23)36-32-25(20-33)21-34-22-29(32)24-2-4-27(5-3-24)40-19-14-37-12-9-26(10-13-37)38-15-17-39-18-16-38/h2-8,11,21-22,26,35H,9-10,12-19H2,1H3,(H,34,36).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 536.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58125019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).