4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile

C26H25N5O — CID 24865438

IUPAC4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12
InChIInChI=1S/C26H25N5O/c27-16-20-17-28-18-23(26(20)30-25-8-4-7-24-22(25)9-10-29-24)19-5-3-6-21(15-19)32-14-13-31-11-1-2-12-31/h3-10,15,17-18,29H,1-2,11-14H2,(H,28,30)
InChIKeyCDSMVYVAOJOBOE-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.32
Rot. Bonds7

About 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile

4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 24865438) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
PubChem CID24865438
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12
InChIInChI=1S/C26H25N5O/c27-16-20-17-28-18-23(26(20)30-25-8-4-7-24-22(25)9-10-29-24)19-5-3-6-21(15-19)32-14-13-31-11-1-2-12-31/h3-10,15,17-18,29H,1-2,11-14H2,(H,28,30)
InChIKeyCDSMVYVAOJOBOE-UHFFFAOYSA-N
XLogP5.32
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile (CID 24865438) is 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12.
What is the InChIKey of 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
The InChIKey is CDSMVYVAOJOBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c27-16-20-17-28-18-23(26(20)30-25-8-4-7-24-22(25)9-10-29-24)19-5-3-6-21(15-19)32-14-13-31-11-1-2-12-31/h3-10,15,17-18,29H,1-2,11-14H2,(H,28,30).
What are the key properties of 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile?
4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-ylamino)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 24865438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).