2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone

C38H43N5O2 — CID 58728381

IUPAC2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)Cc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C38H43N5O2/c1-26-40-35-9-5-6-10-36(35)43(26)31-22-29-11-12-30(23-31)42(29)20-17-38(28-7-3-2-4-8-28)15-18-41(19-16-38)37(45)21-27-25-39-34-14-13-32(44)24-33(27)34/h2-10,13-14,24-25,29-31,39,44H,11-12,15-23H2,1H3/t29-,30+,31?
InChIKeyXFSPOJTVKKRBMO-BETPUDKTSA-N
MW601.80 g/mol
LogP6.89
Rot. Bonds7

About 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone

2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone (PubChem CID 58728381) has the molecular formula C38H43N5O2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone
PubChem CID58728381
Molecular FormulaC38H43N5O2
Molecular Weight601.80 g/mol
Exact Mass601.34
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)Cc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C38H43N5O2/c1-26-40-35-9-5-6-10-36(35)43(26)31-22-29-11-12-30(23-31)42(29)20-17-38(28-7-3-2-4-8-28)15-18-41(19-16-38)37(45)21-27-25-39-34-14-13-32(44)24-33(27)34/h2-10,13-14,24-25,29-31,39,44H,11-12,15-23H2,1H3/t29-,30+,31?
InChIKeyXFSPOJTVKKRBMO-BETPUDKTSA-N
XLogP6.89
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone (CID 58728381) is 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)Cc2c[nH]c3ccc(O)cc23)CC1.
What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone?
The InChIKey is XFSPOJTVKKRBMO-BETPUDKTSA-N. The full InChI is InChI=1S/C38H43N5O2/c1-26-40-35-9-5-6-10-36(35)43(26)31-22-29-11-12-30(23-31)42(29)20-17-38(28-7-3-2-4-8-28)15-18-41(19-16-38)37(45)21-27-25-39-34-14-13-32(44)24-33(27)34/h2-10,13-14,24-25,29-31,39,44H,11-12,15-23H2,1H3/t29-,30+,31?.
What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone?
2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone has a molecular weight of 601.80 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 58728381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).