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

C28H25N5O — CID 45485738

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C28H25N5O/c1-18-22-8-9-31-25(22)6-5-24(18)32-28-21(14-29)15-30-16-23(28)27-13-20-12-19(4-7-26(20)34-27)17-33-10-2-3-11-33/h4-9,12-13,15-16,31H,2-3,10-11,17H2,1H3,(H,30,32)
InChIKeyUSYSUTGHQKSLCI-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.50
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (PubChem CID 45485738) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
PubChem CID45485738
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C28H25N5O/c1-18-22-8-9-31-25(22)6-5-24(18)32-28-21(14-29)15-30-16-23(28)27-13-20-12-19(4-7-26(20)34-27)17-33-10-2-3-11-33/h4-9,12-13,15-16,31H,2-3,10-11,17H2,1H3,(H,30,32)
InChIKeyUSYSUTGHQKSLCI-UHFFFAOYSA-N
XLogP6.50
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.50
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-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (CID 45485738) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The InChIKey is USYSUTGHQKSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-18-22-8-9-31-25(22)6-5-24(18)32-28-21(14-29)15-30-16-23(28)27-13-20-12-19(4-7-26(20)34-27)17-33-10-2-3-11-33/h4-9,12-13,15-16,31H,2-3,10-11,17H2,1H3,(H,30,32).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 6.50, 5 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-[5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45485738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).