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

C33H29N7O — CID 45485766

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(c5ccccn5)CC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C33H29N7O/c1-22-26-9-11-36-29(26)7-6-28(22)38-33-25(18-34)19-35-20-27(33)31-17-24-16-23(5-8-30(24)41-31)21-39-12-14-40(15-13-39)32-4-2-3-10-37-32/h2-11,16-17,19-20,36H,12-15,21H2,1H3,(H,35,38)
InChIKeyFAQJIZKBJRQPIA-UHFFFAOYSA-N
MW539.64 g/mol
LogP6.62
Rot. Bonds6

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile (PubChem CID 45485766) has the molecular formula C33H29N7O and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile
PubChem CID45485766
Molecular FormulaC33H29N7O
Molecular Weight539.64 g/mol
Exact Mass539.24
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(c5ccccn5)CC4)ccc3o2)ccc2[nH]ccc12
InChIInChI=1S/C33H29N7O/c1-22-26-9-11-36-29(26)7-6-28(22)38-33-25(18-34)19-35-20-27(33)31-17-24-16-23(5-8-30(24)41-31)21-39-12-14-40(15-13-39)32-4-2-3-10-37-32/h2-11,16-17,19-20,36H,12-15,21H2,1H3,(H,35,38)
InChIKeyFAQJIZKBJRQPIA-UHFFFAOYSA-N
XLogP6.62
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile (CID 45485766) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(c5ccccn5)CC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile?
The InChIKey is FAQJIZKBJRQPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O/c1-22-26-9-11-36-29(26)7-6-28(22)38-33-25(18-34)19-35-20-27(33)31-17-24-16-23(5-8-30(24)41-31)21-39-12-14-40(15-13-39)32-4-2-3-10-37-32/h2-11,16-17,19-20,36H,12-15,21H2,1H3,(H,35,38).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45485766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).