4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

C29H30N6OS — CID 69474686

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(C=CC(=O)N4CCC[C@H]4CN4CCCC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C29H30N6OS/c1-19-23-10-11-31-26(23)8-7-25(19)33-28-20(16-30)17-32-29-24(28)15-22(37-29)6-9-27(36)35-14-4-5-21(35)18-34-12-2-3-13-34/h6-11,15,17,21,31H,2-5,12-14,18H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyYGLVCAUJOHPYJH-NRFANRHFSA-N
MW510.67 g/mol
LogP5.80
Rot. Bonds6

About 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 69474686) has the molecular formula C29H30N6OS and a molecular weight of 510.67 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID69474686
Molecular FormulaC29H30N6OS
Molecular Weight510.67 g/mol
Exact Mass510.22
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(C=CC(=O)N4CCC[C@H]4CN4CCCC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C29H30N6OS/c1-19-23-10-11-31-26(23)8-7-25(19)33-28-20(16-30)17-32-29-24(28)15-22(37-29)6-9-27(36)35-14-4-5-21(35)18-34-12-2-3-13-34/h6-11,15,17,21,31H,2-5,12-14,18H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyYGLVCAUJOHPYJH-NRFANRHFSA-N
XLogP5.80
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 69474686) is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(C=CC(=O)N4CCC[C@H]4CN4CCCC4)cc23)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is YGLVCAUJOHPYJH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N6OS/c1-19-23-10-11-31-26(23)8-7-25(19)33-28-20(16-30)17-32-29-24(28)15-22(37-29)6-9-27(36)35-14-4-5-21(35)18-34-12-2-3-13-34/h6-11,15,17,21,31H,2-5,12-14,18H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 510.67 g/mol, XLogP of 5.80, 6 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]-2-[3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 69474686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).