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

C30H29N5O — CID 45485719

IUPAC5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C30H29N5O/c1-19-24-11-12-33-27(24)9-8-26(19)35-30-22(15-31)17-32-18-25(30)29-14-21-13-20(7-10-28(21)36-29)16-34-23-5-3-2-4-6-23/h7-14,17-18,23,33-34H,2-6,16H2,1H3,(H,32,35)
InChIKeyQZIHHXYMIRLTTO-UHFFFAOYSA-N
MW475.60 g/mol
LogP7.32
Rot. Bonds6

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

5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 45485719) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID45485719
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C30H29N5O/c1-19-24-11-12-33-27(24)9-8-26(19)35-30-22(15-31)17-32-18-25(30)29-14-21-13-20(7-10-28(21)36-29)16-34-23-5-3-2-4-6-23/h7-14,17-18,23,33-34H,2-6,16H2,1H3,(H,32,35)
InChIKeyQZIHHXYMIRLTTO-UHFFFAOYSA-N
XLogP7.32
TPSA89.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 45485719) is 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is QZIHHXYMIRLTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-19-24-11-12-33-27(24)9-8-26(19)35-30-22(15-31)17-32-18-25(30)29-14-21-13-20(7-10-28(21)36-29)16-34-23-5-3-2-4-6-23/h7-14,17-18,23,33-34H,2-6,16H2,1H3,(H,32,35).
What are the key properties of 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 475.60 g/mol, XLogP of 7.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 45485719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).