4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid

C37H47N5O4Si — CID 177354148

IUPAC4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
SMILESCOCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)O)cc5)CC3)n4C)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C37H47N5O4Si/c1-25(41-17-14-27(15-18-41)26-7-9-28(10-8-26)37(43)44)33-22-31-30(13-16-38-36(31)40(33)2)29-11-12-32-34(21-29)42(35(39-32)23-45-3)24-46-19-20-47(4,5)6/h7-13,16,21-22,25,27H,14-15,17-20,23-24H2,1-6H3,(H,43,44)/t25-/m0/s1
InChIKeyMWTFTSREYOOPGV-VWLOTQADSA-N
MW653.90 g/mol
LogP7.69
Rot. Bonds12

About 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid

4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid (PubChem CID 177354148) has the molecular formula C37H47N5O4Si and a molecular weight of 653.90 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
PubChem CID177354148
Molecular FormulaC37H47N5O4Si
Molecular Weight653.90 g/mol
Exact Mass653.34
IUPAC Name4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
SMILESCOCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)O)cc5)CC3)n4C)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C37H47N5O4Si/c1-25(41-17-14-27(15-18-41)26-7-9-28(10-8-26)37(43)44)33-22-31-30(13-16-38-36(31)40(33)2)29-11-12-32-34(21-29)42(35(39-32)23-45-3)24-46-19-20-47(4,5)6/h7-13,16,21-22,25,27H,14-15,17-20,23-24H2,1-6H3,(H,43,44)/t25-/m0/s1
InChIKeyMWTFTSREYOOPGV-VWLOTQADSA-N
XLogP7.69
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid (CID 177354148) is 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid is COCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)O)cc5)CC3)n4C)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?
The InChIKey is MWTFTSREYOOPGV-VWLOTQADSA-N. The full InChI is InChI=1S/C37H47N5O4Si/c1-25(41-17-14-27(15-18-41)26-7-9-28(10-8-26)37(43)44)33-22-31-30(13-16-38-36(31)40(33)2)29-11-12-32-34(21-29)42(35(39-32)23-45-3)24-46-19-20-47(4,5)6/h7-13,16,21-22,25,27H,14-15,17-20,23-24H2,1-6H3,(H,43,44)/t25-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?
4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid has a molecular weight of 653.90 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 177354148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).