4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

C32H36N6O — CID 44573875

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCCC4)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C32H36N6O/c1-23-28-10-13-35-31(28)9-8-30(23)36-32-25(20-33)21-34-22-29(32)24-4-6-27(7-5-24)39-19-18-37-16-11-26(12-17-37)38-14-2-3-15-38/h4-10,13,21-22,26,35H,2-3,11-12,14-19H2,1H3,(H,34,36)
InChIKeyFLWBAZOREVFEAD-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.09
Rot. Bonds8

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 44573875) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID44573875
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCCC4)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C32H36N6O/c1-23-28-10-13-35-31(28)9-8-30(23)36-32-25(20-33)21-34-22-29(32)24-4-6-27(7-5-24)39-19-18-37-16-11-26(12-17-37)38-14-2-3-15-38/h4-10,13,21-22,26,35H,2-3,11-12,14-19H2,1H3,(H,34,36)
InChIKeyFLWBAZOREVFEAD-UHFFFAOYSA-N
XLogP6.09
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-{[5-(pyridin-4-yl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 20744784
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-(isoquinolin-6-yl)pyridine-2-carbonitrile
CID 23647570
(2E)-3-{3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-(isoquinolin-6-yl)pyridin-4-yl}prop-2-enenitrile
CID 23647576
4-((1H-Indol-5-YL)amino)-5-(3,4-dimethoxyphenyl)nicotinonitrile
CID 24770517
4-(1H-indol-4-ylamino)-5-[4-methoxy-3-(2-methoxyethoxy)phenyl]nicotinonitrile
CID 24865071
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 7b
CID 24865072
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 7d
CID 24865433
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12d
CID 24865437
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12a
CID 24865438
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12c
CID 24865614

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 44573875) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCCC4)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is FLWBAZOREVFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-23-28-10-13-35-31(28)9-8-30(23)36-32-25(20-33)21-34-22-29(32)24-4-6-27(7-5-24)39-19-18-37-16-11-26(12-17-37)38-14-2-3-15-38/h4-10,13,21-22,26,35H,2-3,11-12,14-19H2,1H3,(H,34,36).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 520.68 g/mol, XLogP of 6.09, 8 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-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 44573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).