4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C26H23IN4O — CID 118152124

IUPAC4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2OCc2ccc(I)cc2)cc1
InChIInChI=1S/C26H23IN4O/c27-22-7-3-19(4-8-22)17-32-26-23(21-5-1-18(14-28)2-6-21)13-25-24(30-26)10-12-31(25)16-20-9-11-29-15-20/h1-8,10,12-13,20,29H,9,11,15-17H2/t20-/m0/s1
InChIKeySVOYSWSTUWZOOX-FQEVSTJZSA-N
MW534.40 g/mol
LogP5.37
Rot. Bonds6

About 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118152124) has the molecular formula C26H23IN4O and a molecular weight of 534.40 g/mol. Its IUPAC name is 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118152124
Molecular FormulaC26H23IN4O
Molecular Weight534.40 g/mol
Exact Mass534.09
IUPAC Name4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2OCc2ccc(I)cc2)cc1
InChIInChI=1S/C26H23IN4O/c27-22-7-3-19(4-8-22)17-32-26-23(21-5-1-18(14-28)2-6-21)13-25-24(30-26)10-12-31(25)16-20-9-11-29-15-20/h1-8,10,12-13,20,29H,9,11,15-17H2/t20-/m0/s1
InChIKeySVOYSWSTUWZOOX-FQEVSTJZSA-N
XLogP5.37
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118152124) is 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCNC3)nc2OCc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is SVOYSWSTUWZOOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23IN4O/c27-22-7-3-19(4-8-22)17-32-26-23(21-5-1-18(14-28)2-6-21)13-25-24(30-26)10-12-31(25)16-20-9-11-29-15-20/h1-8,10,12-13,20,29H,9,11,15-17H2/t20-/m0/s1.
What are the key properties of 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 534.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118152124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).