3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide

C78H81ClN14O7 — CID 158556141

IUPAC3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCCl)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1
InChIInChI=1S/C26H27N5O2.C26H26N4O3.C13H13ClN2.C13H15N3O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32;14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);4-7,13-15,17,28H,1-3,8-12H2,(H,31,32);4-5,7,9,16H,1-3,6H2;1-2,7-8,15H,3-6H2,(H2,14,17)
InChIKeyHQHYBAGTXSOADO-UHFFFAOYSA-N
MW1362.05 g/mol
LogP13.20
Rot. Bonds20

About 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide

3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide (PubChem CID 158556141) has the molecular formula C78H81ClN14O7 and a molecular weight of 1362.05 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide
PubChem CID158556141
Molecular FormulaC78H81ClN14O7
Molecular Weight1362.05 g/mol
Exact Mass1360.61
IUPAC Name3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCCl)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1
InChIInChI=1S/C26H27N5O2.C26H26N4O3.C13H13ClN2.C13H15N3O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32;14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);4-7,13-15,17,28H,1-3,8-12H2,(H,31,32);4-5,7,9,16H,1-3,6H2;1-2,7-8,15H,3-6H2,(H2,14,17)
InChIKeyHQHYBAGTXSOADO-UHFFFAOYSA-N
XLogP13.20
TPSA309.87 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001362.05
LogP ≤ 513.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Vilazodone
CID 6918314
2-benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)
CID 6918313
Vilazodone(1+)
CID 36688209
5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid
CID 11201569
5-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 10296123
4-(2-Carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium chloride methanol monosolvate
CID 139088219
Vilazodone methyl ester
CID 19438830
5-(4-((3-(4-(4-(2-Carbamoylbenzofuran-5-yl)piperazin-1-yl)butyl)-5-cyano-1H-indol-1-yl)methyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 86345961
fluoro 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 145652481
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide chloride
CID 129010281
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 10119355
5-[4-[3-(3-cyano-1H-indol-5-yl)propyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 10127164

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide (CID 158556141) is 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCCl)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1.
What is the InChIKey of 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The InChIKey is HQHYBAGTXSOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C26H26N4O3.C13H13ClN2.C13H15N3O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32;14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);4-7,13-15,17,28H,1-3,8-12H2,(H,31,32);4-5,7,9,16H,1-3,6H2;1-2,7-8,15H,3-6H2,(H2,14,17).
What are the key properties of 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide has a molecular weight of 1362.05 g/mol, XLogP of 13.20, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-1H-indole-5-carbonitrile;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;5-piperazin-1-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).