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

C24H23N5OS — CID 45487555

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCSCC3)o2)ccc2[nH]ccc12
InChIInChI=1S/C24H23N5OS/c1-16-19-6-7-27-22(19)4-3-21(16)28-24-17(12-25)13-26-14-20(24)23-5-2-18(30-23)15-29-8-10-31-11-9-29/h2-7,13-14,27H,8-11,15H2,1H3,(H,26,28)
InChIKeyJTUGJZFQRMCZQW-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.30
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile (PubChem CID 45487555) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile
PubChem CID45487555
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCSCC3)o2)ccc2[nH]ccc12
InChIInChI=1S/C24H23N5OS/c1-16-19-6-7-27-22(19)4-3-21(16)28-24-17(12-25)13-26-14-20(24)23-5-2-18(30-23)15-29-8-10-31-11-9-29/h2-7,13-14,27H,8-11,15H2,1H3,(H,26,28)
InChIKeyJTUGJZFQRMCZQW-UHFFFAOYSA-N
XLogP5.30
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
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-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile (CID 45487555) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCSCC3)o2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile?
The InChIKey is JTUGJZFQRMCZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-16-19-6-7-27-22(19)4-3-21(16)28-24-17(12-25)13-26-14-20(24)23-5-2-18(30-23)15-29-8-10-31-11-9-29/h2-7,13-14,27H,8-11,15H2,1H3,(H,26,28).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 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-(thiomorpholin-4-ylmethyl)furan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45487555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).