8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane

C47H55Cl2IN6 — CID 162237286

IUPAC8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane
SMILESC1=C(c2ccncc2)CCCC1.CI.CN1CCc2[nH]c3ccc(Cl)cc3c2C1.CN1CCc2c(c3cc(Cl)ccc3n2C2CCCCC2c2ccncc2)C1
InChIInChI=1S/C23H26ClN3.C12H13ClN2.C11H13N.CH3I/c1-26-13-10-23-20(15-26)19-14-17(24)6-7-22(19)27(23)21-5-3-2-4-18(21)16-8-11-25-12-9-16;1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2/h6-9,11-12,14,18,21H,2-5,10,13,15H2,1H3;2-3,6,14H,4-5,7H2,1H3;4,6-9H,1-3,5H2;1H3
InChIKeyZWFOVHVDHRODQI-UHFFFAOYSA-N
MW901.81 g/mol
LogP12.48
Rot. Bonds3

About 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane

8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane (PubChem CID 162237286) has the molecular formula C47H55Cl2IN6 and a molecular weight of 901.81 g/mol. Its IUPAC name is 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane.

Molecular Properties

Compound Name8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane
PubChem CID162237286
Molecular FormulaC47H55Cl2IN6
Molecular Weight901.81 g/mol
Exact Mass900.29
IUPAC Name8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane
SMILESC1=C(c2ccncc2)CCCC1.CI.CN1CCc2[nH]c3ccc(Cl)cc3c2C1.CN1CCc2c(c3cc(Cl)ccc3n2C2CCCCC2c2ccncc2)C1
InChIInChI=1S/C23H26ClN3.C12H13ClN2.C11H13N.CH3I/c1-26-13-10-23-20(15-26)19-14-17(24)6-7-22(19)27(23)21-5-3-2-4-18(21)16-8-11-25-12-9-16;1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2/h6-9,11-12,14,18,21H,2-5,10,13,15H2,1H3;2-3,6,14H,4-5,7H2,1H3;4,6-9H,1-3,5H2;1H3
InChIKeyZWFOVHVDHRODQI-UHFFFAOYSA-N
XLogP12.48
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.81
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane?
The IUPAC name of 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane (CID 162237286) is 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane.
What is the SMILES notation for 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane?
The canonical SMILES for 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane is C1=C(c2ccncc2)CCCC1.CI.CN1CCc2[nH]c3ccc(Cl)cc3c2C1.CN1CCc2c(c3cc(Cl)ccc3n2C2CCCCC2c2ccncc2)C1.
What is the InChIKey of 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane?
The InChIKey is ZWFOVHVDHRODQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3.C12H13ClN2.C11H13N.CH3I/c1-26-13-10-23-20(15-26)19-14-17(24)6-7-22(19)27(23)21-5-3-2-4-18(21)16-8-11-25-12-9-16;1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2/h6-9,11-12,14,18,21H,2-5,10,13,15H2,1H3;2-3,6,14H,4-5,7H2,1H3;4,6-9H,1-3,5H2;1H3.
What are the key properties of 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane?
8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane has a molecular weight of 901.81 g/mol, XLogP of 12.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-5-(2-pyridin-4-ylcyclohexyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;4-(cyclohexen-1-yl)pyridine;iodomethane is sourced from PubChem (CID 162237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).