3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile

C36H37ClN6O2 — CID 67856496

IUPAC3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCl)c[nH]c2c1.N#Cc1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C24H26N4O2.C12H11ClN2/c25-16-18-3-5-21-19(17-26-22(21)14-18)2-1-7-27-8-10-28(11-9-27)20-4-6-23-24(15-20)30-13-12-29-23;13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-6,14-15,17,26H,1-2,7-13H2;3-4,6,8,15H,1-2,5H2
InChIKeyVYCHSNSGFCXYIX-UHFFFAOYSA-N
MW621.19 g/mol
LogP6.78
Rot. Bonds8

About 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile

3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile (PubChem CID 67856496) has the molecular formula C36H37ClN6O2 and a molecular weight of 621.19 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile
PubChem CID67856496
Molecular FormulaC36H37ClN6O2
Molecular Weight621.19 g/mol
Exact Mass620.27
IUPAC Name3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCl)c[nH]c2c1.N#Cc1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C24H26N4O2.C12H11ClN2/c25-16-18-3-5-21-19(17-26-22(21)14-18)2-1-7-27-8-10-28(11-9-27)20-4-6-23-24(15-20)30-13-12-29-23;13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-6,14-15,17,26H,1-2,7-13H2;3-4,6,8,15H,1-2,5H2
InChIKeyVYCHSNSGFCXYIX-UHFFFAOYSA-N
XLogP6.78
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.19
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
CID 67856424
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 19797312
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10164181
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 10407968
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 57176462
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile (CID 67856496) is 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(CCCCl)c[nH]c2c1.N#Cc1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.
What is the InChIKey of 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile?
The InChIKey is VYCHSNSGFCXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C12H11ClN2/c25-16-18-3-5-21-19(17-26-22(21)14-18)2-1-7-27-8-10-28(11-9-27)20-4-6-23-24(15-20)30-13-12-29-23;13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-6,14-15,17,26H,1-2,7-13H2;3-4,6,8,15H,1-2,5H2.
What are the key properties of 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile?
3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile has a molecular weight of 621.19 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 67856496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).