4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile

C27H27N5O — CID 44511325

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H27N5O/c1-19-23-10-11-30-26(23)9-8-25(19)31-27-21(16-28)17-29-18-24(27)20-4-6-22(7-5-20)33-15-14-32-12-2-3-13-32/h4-11,17-18,30H,2-3,12-15H2,1H3,(H,29,31)
InChIKeyKJYFFRNQSIBKHB-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.63
Rot. Bonds7

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 44511325) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
PubChem CID44511325
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H27N5O/c1-19-23-10-11-30-26(23)9-8-25(19)31-27-21(16-28)17-29-18-24(27)20-4-6-22(7-5-20)33-15-14-32-12-2-3-13-32/h4-11,17-18,30H,2-3,12-15H2,1H3,(H,29,31)
InChIKeyKJYFFRNQSIBKHB-UHFFFAOYSA-N
XLogP5.63
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile (CID 44511325) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The InChIKey is KJYFFRNQSIBKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-19-23-10-11-30-26(23)9-8-25(19)31-27-21(16-28)17-29-18-24(27)20-4-6-22(7-5-20)33-15-14-32-12-2-3-13-32/h4-11,17-18,30H,2-3,12-15H2,1H3,(H,29,31).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 44511325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).