2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine

C37H36ClN9O — CID 176913848

IUPAC2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5Cl)cccc43)nccc2c1)Nc1ccncc1
InChIInChI=1S/C37H36ClN9O/c38-34-31(7-4-9-33(34)48-21-5-19-46-17-1-2-18-46)29-6-3-8-32-30(29)13-20-47(32)36-35-27(10-16-41-36)22-26(23-42-35)24-43-37(44-25-39)45-28-11-14-40-15-12-28/h3-4,6-12,14-16,22-23H,1-2,5,13,17-21,24H2,(H2,40,43,44,45)
InChIKeyIKVQZFFQWHMIBO-UHFFFAOYSA-N
MW658.21 g/mol
LogP6.94
Rot. Bonds10

About 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine

2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 176913848) has the molecular formula C37H36ClN9O and a molecular weight of 658.21 g/mol. Its IUPAC name is 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID176913848
Molecular FormulaC37H36ClN9O
Molecular Weight658.21 g/mol
Exact Mass657.27
IUPAC Name2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5Cl)cccc43)nccc2c1)Nc1ccncc1
InChIInChI=1S/C37H36ClN9O/c38-34-31(7-4-9-33(34)48-21-5-19-46-17-1-2-18-46)29-6-3-8-32-30(29)13-20-47(32)36-35-27(10-16-41-36)22-26(23-42-35)24-43-37(44-25-39)45-28-11-14-40-15-12-28/h3-4,6-12,14-16,22-23H,1-2,5,13,17-21,24H2,(H2,40,43,44,45)
InChIKeyIKVQZFFQWHMIBO-UHFFFAOYSA-N
XLogP6.94
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.21
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 176913848) is 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5Cl)cccc43)nccc2c1)Nc1ccncc1.
What is the InChIKey of 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is IKVQZFFQWHMIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN9O/c38-34-31(7-4-9-33(34)48-21-5-19-46-17-1-2-18-46)29-6-3-8-32-30(29)13-20-47(32)36-35-27(10-16-41-36)22-26(23-42-35)24-43-37(44-25-39)45-28-11-14-40-15-12-28/h3-4,6-12,14-16,22-23H,1-2,5,13,17-21,24H2,(H2,40,43,44,45).
What are the key properties of 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 658.21 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[4-[2-chloro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]-1,7-naphthyridin-3-yl]methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 176913848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).