4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile

C29H29N5O — CID 45485016

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H29N5O/c1-21-26-12-13-32-28(26)11-10-27(21)33-29-23(19-31-20-24(29)18-30)7-4-22-5-8-25(9-6-22)35-17-16-34-14-2-3-15-34/h4-13,19-20,32H,2-3,14-17H2,1H3,(H,31,33)/b7-4+
InChIKeyPEDXJGLVPJEZIK-QPJJXVBHSA-N
MW463.59 g/mol
LogP6.13
Rot. Bonds8

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 45485016) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID45485016
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H29N5O/c1-21-26-12-13-32-28(26)11-10-27(21)33-29-23(19-31-20-24(29)18-30)7-4-22-5-8-25(9-6-22)35-17-16-34-14-2-3-15-34/h4-13,19-20,32H,2-3,14-17H2,1H3,(H,31,33)/b7-4+
InChIKeyPEDXJGLVPJEZIK-QPJJXVBHSA-N
XLogP6.13
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 56.13
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-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile (CID 45485016) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is PEDXJGLVPJEZIK-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H29N5O/c1-21-26-12-13-32-28(26)11-10-27(21)33-29-23(19-31-20-24(29)18-30)7-4-22-5-8-25(9-6-22)35-17-16-34-14-2-3-15-34/h4-13,19-20,32H,2-3,14-17H2,1H3,(H,31,33)/b7-4+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 463.59 g/mol, XLogP of 6.13, 8 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-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).