1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine

C33H37N9OS — CID 175460806

IUPAC1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
SMILESCN1CCN(CCCOc2cccc(-c3cccc4c3CCN4c3ncc(C/N=C(\NC#N)Nc4ccncc4)s3)c2)CC1
InChIInChI=1S/C33H37N9OS/c1-40-16-18-41(19-17-40)14-4-20-43-27-6-2-5-25(21-27)29-7-3-8-31-30(29)11-15-42(31)33-37-23-28(44-33)22-36-32(38-24-34)39-26-9-12-35-13-10-26/h2-3,5-10,12-13,21,23H,4,11,14-20,22H2,1H3,(H2,35,36,38,39)
InChIKeyPPXMOBMPPLMYKT-UHFFFAOYSA-N
MW607.79 g/mol
LogP4.95
Rot. Bonds10

About 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 175460806) has the molecular formula C33H37N9OS and a molecular weight of 607.79 g/mol. Its IUPAC name is 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
PubChem CID175460806
Molecular FormulaC33H37N9OS
Molecular Weight607.79 g/mol
Exact Mass607.28
IUPAC Name1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
SMILESCN1CCN(CCCOc2cccc(-c3cccc4c3CCN4c3ncc(C/N=C(\NC#N)Nc4ccncc4)s3)c2)CC1
InChIInChI=1S/C33H37N9OS/c1-40-16-18-41(19-17-40)14-4-20-43-27-6-2-5-25(21-27)29-7-3-8-31-30(29)11-15-42(31)33-37-23-28(44-33)22-36-32(38-24-34)39-26-9-12-35-13-10-26/h2-3,5-10,12-13,21,23H,4,11,14-20,22H2,1H3,(H2,35,36,38,39)
InChIKeyPPXMOBMPPLMYKT-UHFFFAOYSA-N
XLogP4.95
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine (CID 175460806) is 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine is CN1CCN(CCCOc2cccc(-c3cccc4c3CCN4c3ncc(C/N=C(\NC#N)Nc4ccncc4)s3)c2)CC1.
What is the InChIKey of 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is PPXMOBMPPLMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9OS/c1-40-16-18-41(19-17-40)14-4-20-43-27-6-2-5-25(21-27)29-7-3-8-31-30(29)11-15-42(31)33-37-23-28(44-33)22-36-32(38-24-34)39-26-9-12-35-13-10-26/h2-3,5-10,12-13,21,23H,4,11,14-20,22H2,1H3,(H2,35,36,38,39).
What are the key properties of 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 607.79 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[2-[4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3-dihydroindol-1-yl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 175460806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).