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

C28H26N6O — CID 44626360

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C28H26N6O/c1-18-22-6-7-32-25(22)4-3-24(18)33-28-21(14-29)15-31-16-23(28)27-13-20-12-19(2-5-26(20)35-27)17-34-10-8-30-9-11-34/h2-7,12-13,15-16,30,32H,8-11,17H2,1H3,(H,31,33)
InChIKeyDHUPFOOXPODTRC-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.30
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (PubChem CID 44626360) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
PubChem CID44626360
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C28H26N6O/c1-18-22-6-7-32-25(22)4-3-24(18)33-28-21(14-29)15-31-16-23(28)27-13-20-12-19(2-5-26(20)35-27)17-34-10-8-30-9-11-34/h2-7,12-13,15-16,30,32H,8-11,17H2,1H3,(H,31,33)
InChIKeyDHUPFOOXPODTRC-UHFFFAOYSA-N
XLogP5.30
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile (CID 44626360) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-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-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The InChIKey is DHUPFOOXPODTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-18-22-6-7-32-25(22)4-3-24(18)33-28-21(14-29)15-31-16-23(28)27-13-20-12-19(2-5-26(20)35-27)17-34-10-8-30-9-11-34/h2-7,12-13,15-16,30,32H,8-11,17H2,1H3,(H,31,33).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 44626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).