3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C46H44ClN7O5 — CID 159931689

IUPAC3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CCl)ccc43)CC2=O)c1.N#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CN5CCOCC5)ccc43)CC2=O)c1
InChIInChI=1S/C25H26N4O3.C21H18ClN3O2/c26-15-18-2-1-3-22(13-18)29-17-21(14-24(29)30)25(31)28-7-6-20-12-19(4-5-23(20)28)16-27-8-10-32-11-9-27;22-11-14-4-5-19-16(8-14)6-7-24(19)21(27)17-10-20(26)25(13-17)18-3-1-2-15(9-18)12-23/h1-5,12-13,21H,6-11,14,16-17H2;1-5,8-9,17H,6-7,10-11,13H2/t21-;17-/m00/s1
InChIKeyNZSKJHSGGBBRKS-DJMLMHBKSA-N
MW810.36 g/mol
LogP5.57
Rot. Bonds7

About 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 159931689) has the molecular formula C46H44ClN7O5 and a molecular weight of 810.36 g/mol. Its IUPAC name is 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID159931689
Molecular FormulaC46H44ClN7O5
Molecular Weight810.36 g/mol
Exact Mass809.31
IUPAC Name3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CCl)ccc43)CC2=O)c1.N#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CN5CCOCC5)ccc43)CC2=O)c1
InChIInChI=1S/C25H26N4O3.C21H18ClN3O2/c26-15-18-2-1-3-22(13-18)29-17-21(14-24(29)30)25(31)28-7-6-20-12-19(4-5-23(20)28)16-27-8-10-32-11-9-27;22-11-14-4-5-19-16(8-14)6-7-24(19)21(27)17-10-20(26)25(13-17)18-3-1-2-15(9-18)12-23/h1-5,12-13,21H,6-11,14,16-17H2;1-5,8-9,17H,6-7,10-11,13H2/t21-;17-/m00/s1
InChIKeyNZSKJHSGGBBRKS-DJMLMHBKSA-N
XLogP5.57
TPSA141.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 159931689) is 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CCl)ccc43)CC2=O)c1.N#Cc1cccc(N2C[C@@H](C(=O)N3CCc4cc(CN5CCOCC5)ccc43)CC2=O)c1.
What is the InChIKey of 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is NZSKJHSGGBBRKS-DJMLMHBKSA-N. The full InChI is InChI=1S/C25H26N4O3.C21H18ClN3O2/c26-15-18-2-1-3-22(13-18)29-17-21(14-24(29)30)25(31)28-7-6-20-12-19(4-5-23(20)28)16-27-8-10-32-11-9-27;22-11-14-4-5-19-16(8-14)6-7-24(19)21(27)17-10-20(26)25(13-17)18-3-1-2-15(9-18)12-23/h1-5,12-13,21H,6-11,14,16-17H2;1-5,8-9,17H,6-7,10-11,13H2/t21-;17-/m00/s1.
What are the key properties of 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 810.36 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 159931689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).