3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate

C110H114Cl2N8O10 — CID 158872932

About 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate

3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate (PubChem CID 158872932) has the molecular formula C110H114Cl2N8O10 and a molecular weight of 1779.07 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
• PubChem CID: 158872932
• Molecular Formula: C110H114Cl2N8O10
• Molecular Weight: 1779.07 g/mol
• Exact Mass: 1776.80
• IUPAC Name: 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
• SMILES: C=C(CCl)CCl.C=C1Cn2ccc3cccc(c32)-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccc4cc[nH]c34)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CO)Cn1ccc2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CO)Cn1ccc2cccc-3c21
• InChI: InChI=1S/C28H28N2O2.2C27H28N2O3.C24H24N2O2.C4H6Cl2/c1-18-16-29-14-13-20-9-6-10-23(26(20)29)27-25(19-7-4-3-5-8-19)22-12-11-21(28(31)32-2)15-24(22)30(27)17-18;2*30-16-17-14-28-12-11-19-7-4-8-22(25(19)28)26-24(18-5-2-1-3-6-18)21-10-9-20(27(31)32)13-23(21)29(26)15-17;1-28-24(27)17-10-11-18-20(14-17)26-23(21(18)15-6-3-2-4-7-15)19-9-5-8-16-12-13-25-22(16)19;1-4(2-5)3-6/h6,9-15,19H,1,3-5,7-8,16-17H2,2H3;2*4,7-13,17-18,30H,1-3,5-6,14-16H2,(H,31,32);5,8-15,25-26H,2-4,6-7H2,1H3;1-3H2
• InChIKey: JCBLYZIICUAZNS-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 228.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1779.07
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The IUPAC name of 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate (CID 158872932) is 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate.

What is the SMILES notation for 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The canonical SMILES for 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate is C=C(CCl)CCl.C=C1Cn2ccc3cccc(c32)-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccc4cc[nH]c34)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CO)Cn1ccc2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CO)Cn1ccc2cccc-3c21.

What is the InChIKey of 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The InChIKey is JCBLYZIICUAZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.2C27H28N2O3.C24H24N2O2.C4H6Cl2/c1-18-16-29-14-13-20-9-6-10-23(26(20)29)27-25(19-7-4-3-5-8-19)22-12-11-21(28(31)32-2)15-24(22)30(27)17-18;2*30-16-17-14-28-12-11-19-7-4-8-22(25(19)28)26-24(18-5-2-1-3-6-18)21-10-9-20(27(31)32)13-23(21)29(26)15-17;1-28-24(27)17-10-11-18-20(14-17)26-23(21(18)15-6-3-2-4-7-15)19-9-5-8-16-12-13-25-22(16)19;1-4(2-5)3-6/h6,9-15,19H,1,3-5,7-8,16-17H2,2H3;2*4,7-13,17-18,30H,1-3,5-6,14-16H2,(H,31,32);5,8-15,25-26H,2-4,6-7H2,1H3;1-3H2.

What are the key properties of 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate has a molecular weight of 1779.07 g/mol, XLogP of 26.10, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate is sourced from PubChem (CID 158872932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).