3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate

C29H32Cl2N2O2 — CID 143830889

IUPAC3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate
SMILESC=C(CCl)CCl.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)c4cc[nH]c34)[nH]c2c1
InChIInChI=1S/C25H26N2O2.C4H6Cl2/c1-15-8-10-20(23-18(15)12-13-26-23)24-22(16-6-4-3-5-7-16)19-11-9-17(25(28)29-2)14-21(19)27-24;1-4(2-5)3-6/h8-14,16,26-27H,3-7H2,1-2H3;1-3H2
InChIKeyJVAHTZMWCOOQAT-UHFFFAOYSA-N
MW511.49 g/mol
LogP8.48
Rot. Bonds5

About 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate

3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate (PubChem CID 143830889) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate
PubChem CID143830889
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC Name3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate
SMILESC=C(CCl)CCl.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)c4cc[nH]c34)[nH]c2c1
InChIInChI=1S/C25H26N2O2.C4H6Cl2/c1-15-8-10-20(23-18(15)12-13-26-23)24-22(16-6-4-3-5-7-16)19-11-9-17(25(28)29-2)14-21(19)27-24;1-4(2-5)3-6/h8-14,16,26-27H,3-7H2,1-2H3;1-3H2
InChIKeyJVAHTZMWCOOQAT-UHFFFAOYSA-N
XLogP8.48
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate?
The IUPAC name of 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate (CID 143830889) is 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate?
The canonical SMILES for 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate is C=C(CCl)CCl.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)c4cc[nH]c34)[nH]c2c1.
What is the InChIKey of 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate?
The InChIKey is JVAHTZMWCOOQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2.C4H6Cl2/c1-15-8-10-20(23-18(15)12-13-26-23)24-22(16-6-4-3-5-7-16)19-11-9-17(25(28)29-2)14-21(19)27-24;1-4(2-5)3-6/h8-14,16,26-27H,3-7H2,1-2H3;1-3H2.
What are the key properties of 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate?
3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate has a molecular weight of 511.49 g/mol, XLogP of 8.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)prop-1-ene;methyl 3-cyclohexyl-2-(4-methyl-1H-indol-7-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 143830889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).