[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone

C22H31N3O2 — CID 70744669

IUPAC[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2[nH]c(C(=O)N3CCC(O)(CN4CCCC4)CC3)c(C)c2c1
InChIInChI=1S/C22H31N3O2/c1-15-12-16(2)19-18(13-15)17(3)20(23-19)21(26)25-10-6-22(27,7-11-25)14-24-8-4-5-9-24/h12-13,23,27H,4-11,14H2,1-3H3
InChIKeyMXBFVUHSUGLGTH-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.16
Rot. Bonds3

About [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone

[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone (PubChem CID 70744669) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
PubChem CID70744669
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2[nH]c(C(=O)N3CCC(O)(CN4CCCC4)CC3)c(C)c2c1
InChIInChI=1S/C22H31N3O2/c1-15-12-16(2)19-18(13-15)17(3)20(23-19)21(26)25-10-6-22(27,7-11-25)14-24-8-4-5-9-24/h12-13,23,27H,4-11,14H2,1-3H3
InChIKeyMXBFVUHSUGLGTH-UHFFFAOYSA-N
XLogP3.16
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone (CID 70744669) is [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone is Cc1cc(C)c2[nH]c(C(=O)N3CCC(O)(CN4CCCC4)CC3)c(C)c2c1.
What is the InChIKey of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The InChIKey is MXBFVUHSUGLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-12-16(2)19-18(13-15)17(3)20(23-19)21(26)25-10-6-22(27,7-11-25)14-24-8-4-5-9-24/h12-13,23,27H,4-11,14H2,1-3H3.
What are the key properties of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone has a molecular weight of 369.51 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 70744669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).