7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C20H18ClN3O — CID 163878252

IUPAC7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)cc4)cc(C#N)cc13)CCCNC2O
InChIInChI=1S/C20H18ClN3O/c1-12-16-9-13(11-22)10-17(14-3-5-15(21)6-4-14)19(16)24-8-2-7-23-20(25)18(12)24/h3-6,9-10,20,23,25H,2,7-8H2,1H3
InChIKeyPQUNNSCKSPGZQR-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.13
Rot. Bonds1

About 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 163878252) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID163878252
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)cc4)cc(C#N)cc13)CCCNC2O
InChIInChI=1S/C20H18ClN3O/c1-12-16-9-13(11-22)10-17(14-3-5-15(21)6-4-14)19(16)24-8-2-7-23-20(25)18(12)24/h3-6,9-10,20,23,25H,2,7-8H2,1H3
InChIKeyPQUNNSCKSPGZQR-UHFFFAOYSA-N
XLogP4.13
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036088
11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 144567907
6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 73335707
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035836
7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
CID 159159353
9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73335108
6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 159133405
11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 136634340
6-(2-fluoro-4-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036247
6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035992
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 163878252) is 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is Cc1c2n(c3c(-c4ccc(Cl)cc4)cc(C#N)cc13)CCCNC2O.
What is the InChIKey of 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is PQUNNSCKSPGZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-12-16-9-13(11-22)10-17(14-3-5-15(21)6-4-14)19(16)24-8-2-7-23-20(25)18(12)24/h3-6,9-10,20,23,25H,2,7-8H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 351.84 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 163878252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).