N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide

C38H36FN5O4 — CID 11456471

IUPACN-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide
SMILESNC(=O)C(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H36FN5O4/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)37-42-33-17-24(11-16-35(33)44(37)26-9-5-2-6-10-26)38(47)43-34(36(40)46)18-25-21-41-32-15-12-27(45)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,41,45H,2,5-6,9-10,18,22H2,(H2,40,46)(H,43,47)
InChIKeyAAYZOQNJMYRZJF-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.94
Rot. Bonds10

About N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide

N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 11456471) has the molecular formula C38H36FN5O4 and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide
PubChem CID11456471
Molecular FormulaC38H36FN5O4
Molecular Weight645.74 g/mol
Exact Mass645.28
IUPAC NameN-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide
SMILESNC(=O)C(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H36FN5O4/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)37-42-33-17-24(11-16-35(33)44(37)26-9-5-2-6-10-26)38(47)43-34(36(40)46)18-25-21-41-32-15-12-27(45)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,41,45H,2,5-6,9-10,18,22H2,(H2,40,46)(H,43,47)
InChIKeyAAYZOQNJMYRZJF-UHFFFAOYSA-N
XLogP6.94
TPSA135.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide (CID 11456471) is N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide is NC(=O)C(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1F)n2C1CCCCC1.
What is the InChIKey of N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is AAYZOQNJMYRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O4/c39-31-20-28(48-22-23-7-3-1-4-8-23)13-14-29(31)37-42-33-17-24(11-16-35(33)44(37)26-9-5-2-6-10-26)38(47)43-34(36(40)46)18-25-21-41-32-15-12-27(45)19-30(25)32/h1,3-4,7-8,11-17,19-21,26,34,41,45H,2,5-6,9-10,18,22H2,(H2,40,46)(H,43,47).
What are the key properties of N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide?
N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 645.74 g/mol, XLogP of 6.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(2-fluoro-4-phenylmethoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).