(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol

C25H30N6O — CID 10502763

IUPAC(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol
SMILESOC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C25H30N6O/c32-16-25(20-4-2-1-3-5-20)26-13-19-8-10-30(15-19)11-9-21-14-27-24-7-6-22(12-23(21)24)31-17-28-29-18-31/h1-7,12,14,17-19,25-27,32H,8-11,13,15-16H2/t19-,25+/m0/s1
InChIKeyQYBNKBNKUCJAOT-UQBPGWFLSA-N
MW430.56 g/mol
LogP2.94
Rot. Bonds9

About (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol

(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol (PubChem CID 10502763) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol
PubChem CID10502763
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol
SMILESOC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C25H30N6O/c32-16-25(20-4-2-1-3-5-20)26-13-19-8-10-30(15-19)11-9-21-14-27-24-7-6-22(12-23(21)24)31-17-28-29-18-31/h1-7,12,14,17-19,25-27,32H,8-11,13,15-16H2/t19-,25+/m0/s1
InChIKeyQYBNKBNKUCJAOT-UQBPGWFLSA-N
XLogP2.94
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol?
The IUPAC name of (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol (CID 10502763) is (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol.
What is the SMILES notation for (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol?
The canonical SMILES for (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol is OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol?
The InChIKey is QYBNKBNKUCJAOT-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H30N6O/c32-16-25(20-4-2-1-3-5-20)26-13-19-8-10-30(15-19)11-9-21-14-27-24-7-6-22(12-23(21)24)31-17-28-29-18-31/h1-7,12,14,17-19,25-27,32H,8-11,13,15-16H2/t19-,25+/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol?
(2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol has a molecular weight of 430.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]ethanol is sourced from PubChem (CID 10502763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).