N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide

C26H26N6O2 — CID 59522591

IUPACN-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1ccccc1Nc1nc2ccc(C(=O)Nc3ccc4c(cnn4CCO)c3)cc2[nH]1
InChIInChI=1S/C26H26N6O2/c1-16(2)20-5-3-4-6-21(20)29-26-30-22-9-7-17(14-23(22)31-26)25(34)28-19-8-10-24-18(13-19)15-27-32(24)11-12-33/h3-10,13-16,33H,11-12H2,1-2H3,(H,28,34)(H2,29,30,31)
InChIKeyKAAUENQFMSCFLM-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.02
Rot. Bonds7

About N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide

N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide (PubChem CID 59522591) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide
PubChem CID59522591
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1ccccc1Nc1nc2ccc(C(=O)Nc3ccc4c(cnn4CCO)c3)cc2[nH]1
InChIInChI=1S/C26H26N6O2/c1-16(2)20-5-3-4-6-21(20)29-26-30-22-9-7-17(14-23(22)31-26)25(34)28-19-8-10-24-18(13-19)15-27-32(24)11-12-33/h3-10,13-16,33H,11-12H2,1-2H3,(H,28,34)(H2,29,30,31)
InChIKeyKAAUENQFMSCFLM-UHFFFAOYSA-N
XLogP5.02
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide (CID 59522591) is N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide is CC(C)c1ccccc1Nc1nc2ccc(C(=O)Nc3ccc4c(cnn4CCO)c3)cc2[nH]1.
What is the InChIKey of N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide?
The InChIKey is KAAUENQFMSCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16(2)20-5-3-4-6-21(20)29-26-30-22-9-7-17(14-23(22)31-26)25(34)28-19-8-10-24-18(13-19)15-27-32(24)11-12-33/h3-10,13-16,33H,11-12H2,1-2H3,(H,28,34)(H2,29,30,31).
What are the key properties of N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide?
N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyethyl)indazol-5-yl]-2-(2-propan-2-ylanilino)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59522591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).