1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate

C99H130ClFIN5O8 — CID 157357162

About 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate

1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate (PubChem CID 157357162) has the molecular formula C99H130ClFIN5O8 and a molecular weight of 1699.51 g/mol. Its IUPAC name is 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate
• PubChem CID: 157357162
• Molecular Formula: C99H130ClFIN5O8
• Molecular Weight: 1699.51 g/mol
• Exact Mass: 1697.86
• IUPAC Name: 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2ccccc2[nH]1.COC(=O)c1cc2ccccc2n1CCCC1CCCCC1.COC(=O)c1cc2ccccc2n1CCCC1CCCCC1.Fc1ccc(Cl)cc1.ICCCC1CCCCC1.OCc1cc2ccccc2n1CCCC1CCCCC1.OCc1cc2ccccc2n1CCCC1CCCCC1
• InChI: InChI=1S/2C19H25NO2.2C18H25NO.C10H9NO2.C9H17I.C6H4ClF/c2*1-22-19(21)18-14-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15;2*20-14-17-13-16-10-4-5-11-18(16)19(17)12-6-9-15-7-2-1-3-8-15;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9;10-8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(8)4-2-5/h2*5-6,11-12,14-15H,2-4,7-10,13H2,1H3;2*4-5,10-11,13,15,20H,1-3,6-9,12,14H2;2-6,11H,1H3;9H,1-8H2;1-4H
• InChIKey: BIFLRKNBGPMGLY-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 154.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.51
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate?

The IUPAC name of 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate (CID 157357162) is 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate.

What is the SMILES notation for 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate?

The canonical SMILES for 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate is COC(=O)c1cc2ccccc2[nH]1.COC(=O)c1cc2ccccc2n1CCCC1CCCCC1.COC(=O)c1cc2ccccc2n1CCCC1CCCCC1.Fc1ccc(Cl)cc1.ICCCC1CCCCC1.OCc1cc2ccccc2n1CCCC1CCCCC1.OCc1cc2ccccc2n1CCCC1CCCCC1.

What is the InChIKey of 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate?

The InChIKey is BIFLRKNBGPMGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25NO2.2C18H25NO.C10H9NO2.C9H17I.C6H4ClF/c2*1-22-19(21)18-14-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15;2*20-14-17-13-16-10-4-5-11-18(16)19(17)12-6-9-15-7-2-1-3-8-15;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9;10-8-4-7-9-5-2-1-3-6-9;7-5-1-3-6(8)4-2-5/h2*5-6,11-12,14-15H,2-4,7-10,13H2,1H3;2*4-5,10-11,13,15,20H,1-3,6-9,12,14H2;2-6,11H,1H3;9H,1-8H2;1-4H.

What are the key properties of 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate?

1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate has a molecular weight of 1699.51 g/mol, XLogP of 26.78, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 157357162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).