1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide

C25H31N7O3S — CID 10815546

IUPAC1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)c(C)c1
InChIInChI=1S/C25H31N7O3S/c1-17-13-18(2)23(19(3)14-17)36(34,35)31-11-10-26-24(33)20-5-6-22-21(15-20)16-30-32(22)12-4-7-27-25-28-8-9-29-25/h5-6,8-9,13-16,31H,4,7,10-12H2,1-3H3,(H,26,33)(H2,27,28,29)
InChIKeyKZWXURXERGGSGN-UHFFFAOYSA-N
MW509.64 g/mol
LogP2.90
Rot. Bonds11

About 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide

1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide (PubChem CID 10815546) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide
PubChem CID10815546
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)c(C)c1
InChIInChI=1S/C25H31N7O3S/c1-17-13-18(2)23(19(3)14-17)36(34,35)31-11-10-26-24(33)20-5-6-22-21(15-20)16-30-32(22)12-4-7-27-25-28-8-9-29-25/h5-6,8-9,13-16,31H,4,7,10-12H2,1-3H3,(H,26,33)(H2,27,28,29)
InChIKeyKZWXURXERGGSGN-UHFFFAOYSA-N
XLogP2.90
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide?
The IUPAC name of 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide (CID 10815546) is 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide.
What is the SMILES notation for 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide?
The canonical SMILES for 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide is Cc1cc(C)c(S(=O)(=O)NCCNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)c(C)c1.
What is the InChIKey of 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide?
The InChIKey is KZWXURXERGGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-17-13-18(2)23(19(3)14-17)36(34,35)31-11-10-26-24(33)20-5-6-22-21(15-20)16-30-32(22)12-4-7-27-25-28-8-9-29-25/h5-6,8-9,13-16,31H,4,7,10-12H2,1-3H3,(H,26,33)(H2,27,28,29).
What are the key properties of 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide?
1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-ylamino)propyl]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]indazole-5-carboxamide is sourced from PubChem (CID 10815546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).