3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

C23H36N4O — CID 133137990

IUPAC3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cc4ccccc4n3C)C[C@@H]2CCCO)CC1
InChIInChI=1S/C23H36N4O/c1-24-11-13-27(14-12-24)23-9-10-26(17-20(23)7-5-15-28)18-21-16-19-6-3-4-8-22(19)25(21)2/h3-4,6,8,16,20,23,28H,5,7,9-15,17-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyUYIOEDUSYLYSGT-NZQKXSOJSA-N
MW384.57 g/mol
LogP2.39
Rot. Bonds6

About 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (PubChem CID 133137990) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
PubChem CID133137990
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cc4ccccc4n3C)C[C@@H]2CCCO)CC1
InChIInChI=1S/C23H36N4O/c1-24-11-13-27(14-12-24)23-9-10-26(17-20(23)7-5-15-28)18-21-16-19-6-3-4-8-22(19)25(21)2/h3-4,6,8,16,20,23,28H,5,7,9-15,17-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyUYIOEDUSYLYSGT-NZQKXSOJSA-N
XLogP2.39
TPSA34.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol (CID 133137990) is 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is CN1CCN([C@@H]2CCN(Cc3cc4ccccc4n3C)C[C@@H]2CCCO)CC1.
What is the InChIKey of 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
The InChIKey is UYIOEDUSYLYSGT-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H36N4O/c1-24-11-13-27(14-12-24)23-9-10-26(17-20(23)7-5-15-28)18-21-16-19-6-3-4-8-22(19)25(21)2/h3-4,6,8,16,20,23,28H,5,7,9-15,17-18H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol?
3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol has a molecular weight of 384.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 133137990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).