1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

C34H31N5O2 — CID 123132902

IUPAC1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1
InChIInChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyNWWYHKMOCXEJLJ-PMERELPUSA-N
MW541.66 g/mol
LogP6.61
Rot. Bonds6

About 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one (PubChem CID 123132902) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
PubChem CID123132902
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Name1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1
InChIInChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyNWWYHKMOCXEJLJ-PMERELPUSA-N
XLogP6.61
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one (CID 123132902) is 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one is Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1.
What is the InChIKey of 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The InChIKey is NWWYHKMOCXEJLJ-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1.
What are the key properties of 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one has a molecular weight of 541.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1H-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 123132902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).