4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

C37H33N7O2 — CID 70695933

IUPAC4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1Cc1ccccn1
InChIInChI=1S/C37H33N7O2/c45-34(42-20-10-14-28(42)22-27-13-8-9-19-38-27)24-43-32-17-6-7-18-33(32)44-35(25-11-2-1-3-12-25)40-41-36(44)30(37(43)46)21-26-23-39-31-16-5-4-15-29(26)31/h1-9,11-13,15-19,23,28,30,39H,10,14,20-22,24H2
InChIKeyONXZTZUKNBADAJ-UHFFFAOYSA-N
MW607.72 g/mol
LogP5.72
Rot. Bonds7

About 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (PubChem CID 70695933) has the molecular formula C37H33N7O2 and a molecular weight of 607.72 g/mol. Its IUPAC name is 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
PubChem CID70695933
Molecular FormulaC37H33N7O2
Molecular Weight607.72 g/mol
Exact Mass607.27
IUPAC Name4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1Cc1ccccn1
InChIInChI=1S/C37H33N7O2/c45-34(42-20-10-14-28(42)22-27-13-8-9-19-38-27)24-43-32-17-6-7-18-33(32)44-35(25-11-2-1-3-12-25)40-41-36(44)30(37(43)46)21-26-23-39-31-16-5-4-15-29(26)31/h1-9,11-13,15-19,23,28,30,39H,10,14,20-22,24H2
InChIKeyONXZTZUKNBADAJ-UHFFFAOYSA-N
XLogP5.72
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The IUPAC name of 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (CID 70695933) is 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1Cc1ccccn1.
What is the InChIKey of 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The InChIKey is ONXZTZUKNBADAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O2/c45-34(42-20-10-14-28(42)22-27-13-8-9-19-38-27)24-43-32-17-6-7-18-33(32)44-35(25-11-2-1-3-12-25)40-41-36(44)30(37(43)46)21-26-23-39-31-16-5-4-15-29(26)31/h1-9,11-13,15-19,23,28,30,39H,10,14,20-22,24H2.
What are the key properties of 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one has a molecular weight of 607.72 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is sourced from PubChem (CID 70695933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).