(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol

C28H29N5O — CID 54588163

IUPAC(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol
SMILESO[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc3nc(CCn4ncc5ccccc54)[nH]c3c2)N1
InChIInChI=1S/C28H29N5O/c34-28(20-6-2-1-3-7-20)24-13-11-22(30-24)16-19-10-12-23-25(17-19)32-27(31-23)14-15-33-26-9-5-4-8-21(26)18-29-33/h1-10,12,17-18,22,24,28,30,34H,11,13-16H2,(H,31,32)/t22-,24+,28+/m0/s1
InChIKeyOUKSJFIPMHVQAL-ZQIDGUAPSA-N
MW451.57 g/mol
LogP4.55
Rot. Bonds7

About (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol

(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol (PubChem CID 54588163) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol
PubChem CID54588163
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol
SMILESO[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc3nc(CCn4ncc5ccccc54)[nH]c3c2)N1
InChIInChI=1S/C28H29N5O/c34-28(20-6-2-1-3-7-20)24-13-11-22(30-24)16-19-10-12-23-25(17-19)32-27(31-23)14-15-33-26-9-5-4-8-21(26)18-29-33/h1-10,12,17-18,22,24,28,30,34H,11,13-16H2,(H,31,32)/t22-,24+,28+/m0/s1
InChIKeyOUKSJFIPMHVQAL-ZQIDGUAPSA-N
XLogP4.55
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol?
The IUPAC name of (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol (CID 54588163) is (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol is O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc3nc(CCn4ncc5ccccc54)[nH]c3c2)N1.
What is the InChIKey of (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol?
The InChIKey is OUKSJFIPMHVQAL-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H29N5O/c34-28(20-6-2-1-3-7-20)24-13-11-22(30-24)16-19-10-12-23-25(17-19)32-27(31-23)14-15-33-26-9-5-4-8-21(26)18-29-33/h1-10,12,17-18,22,24,28,30,34H,11,13-16H2,(H,31,32)/t22-,24+,28+/m0/s1.
What are the key properties of (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol?
(R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol has a molecular weight of 451.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2R,5S)-5-[[2-(2-indazol-1-ylethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-yl]-phenylmethanol is sourced from PubChem (CID 54588163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).