1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide

C29H28N6O4 — CID 165146896

IUPAC1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NC(=O)c1nn(C3CCCCO3)c3ccccc13)n2C[C@@H](O)c1ccccc1
InChIInChI=1S/C29H28N6O4/c30-27(37)19-13-14-23-21(16-19)31-29(34(23)17-24(36)18-8-2-1-3-9-18)32-28(38)26-20-10-4-5-11-22(20)35(33-26)25-12-6-7-15-39-25/h1-5,8-11,13-14,16,24-25,36H,6-7,12,15,17H2,(H2,30,37)(H,31,32,38)/t24-,25?/m1/s1
InChIKeyAGSOOHNCSBODEH-IKOFQBKESA-N
MW524.58 g/mol
LogP4.17
Rot. Bonds7

About 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide

1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide (PubChem CID 165146896) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide
PubChem CID165146896
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NC(=O)c1nn(C3CCCCO3)c3ccccc13)n2C[C@@H](O)c1ccccc1
InChIInChI=1S/C29H28N6O4/c30-27(37)19-13-14-23-21(16-19)31-29(34(23)17-24(36)18-8-2-1-3-9-18)32-28(38)26-20-10-4-5-11-22(20)35(33-26)25-12-6-7-15-39-25/h1-5,8-11,13-14,16,24-25,36H,6-7,12,15,17H2,(H2,30,37)(H,31,32,38)/t24-,25?/m1/s1
InChIKeyAGSOOHNCSBODEH-IKOFQBKESA-N
XLogP4.17
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide (CID 165146896) is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(NC(=O)c1nn(C3CCCCO3)c3ccccc13)n2C[C@@H](O)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide?
The InChIKey is AGSOOHNCSBODEH-IKOFQBKESA-N. The full InChI is InChI=1S/C29H28N6O4/c30-27(37)19-13-14-23-21(16-19)31-29(34(23)17-24(36)18-8-2-1-3-9-18)32-28(38)26-20-10-4-5-11-22(20)35(33-26)25-12-6-7-15-39-25/h1-5,8-11,13-14,16,24-25,36H,6-7,12,15,17H2,(H2,30,37)(H,31,32,38)/t24-,25?/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide?
1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-(oxan-2-yl)indazole-3-carbonyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).