[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone

C19H26N4O2 — CID 118768174

IUPAC[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
SMILESCN1CCN([C@H]2CN(C(=O)c3ccc4ccn(C)c4c3)C[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O2/c1-20-7-9-22(10-8-20)17-12-23(13-18(17)24)19(25)15-4-3-14-5-6-21(2)16(14)11-15/h3-6,11,17-18,24H,7-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyKUNLZOHVQIVWLV-ROUUACIJSA-N
MW342.44 g/mol
LogP0.61
Rot. Bonds2

About [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone

[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone (PubChem CID 118768174) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
PubChem CID118768174
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
SMILESCN1CCN([C@H]2CN(C(=O)c3ccc4ccn(C)c4c3)C[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O2/c1-20-7-9-22(10-8-20)17-12-23(13-18(17)24)19(25)15-4-3-14-5-6-21(2)16(14)11-15/h3-6,11,17-18,24H,7-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyKUNLZOHVQIVWLV-ROUUACIJSA-N
XLogP0.61
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone (CID 118768174) is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone is CN1CCN([C@H]2CN(C(=O)c3ccc4ccn(C)c4c3)C[C@@H]2O)CC1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone?
The InChIKey is KUNLZOHVQIVWLV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-20-7-9-22(10-8-20)17-12-23(13-18(17)24)19(25)15-4-3-14-5-6-21(2)16(14)11-15/h3-6,11,17-18,24H,7-10,12-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone?
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone has a molecular weight of 342.44 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone is sourced from PubChem (CID 118768174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).