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

C29H27N5O — CID 45485731

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C29H27N5O/c1-19-23-9-10-32-26(23)7-6-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(5-8-27(21)35-28)18-34-11-3-2-4-12-34/h5-10,13-14,16-17,32H,2-4,11-12,18H2,1H3,(H,31,33)
InChIKeyATTAVUMAVKBGLW-UHFFFAOYSA-N
MW461.57 g/mol
LogP6.89
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (PubChem CID 45485731) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
PubChem CID45485731
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C29H27N5O/c1-19-23-9-10-32-26(23)7-6-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(5-8-27(21)35-28)18-34-11-3-2-4-12-34/h5-10,13-14,16-17,32H,2-4,11-12,18H2,1H3,(H,31,33)
InChIKeyATTAVUMAVKBGLW-UHFFFAOYSA-N
XLogP6.89
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.89
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-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (CID 45485731) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-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-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The InChIKey is ATTAVUMAVKBGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-19-23-9-10-32-26(23)7-6-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(5-8-27(21)35-28)18-34-11-3-2-4-12-34/h5-10,13-14,16-17,32H,2-4,11-12,18H2,1H3,(H,31,33).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 6.89, 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-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45485731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).