3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

C65H63ClFN9O9 — CID 158495257

IUPAC3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CC)c1.CCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCCF)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H22ClN3O3.C22H21N3O3.C21H20FN3O3/c1-3-26-20-13-17(28-2)8-9-18(20)19(14-24)21(26)15-6-4-7-16(12-15)25-22(27)29-11-5-10-23;1-5-25-20-12-17(27-4)9-10-18(20)19(13-23)21(25)15-7-6-8-16(11-15)24-22(26)28-14(2)3;1-3-25-19-12-16(27-2)7-8-17(19)18(13-23)20(25)14-5-4-6-15(11-14)24-21(26)28-10-9-22/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,25,27);6-12H,2,5H2,1,3-4H3,(H,24,26);4-8,11-12H,3,9-10H2,1-2H3,(H,24,26)
InChIKeyHJEXODXNVLMBLU-UHFFFAOYSA-N
MW1168.72 g/mol
LogP15.40
Rot. Bonds18

About 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 158495257) has the molecular formula C65H63ClFN9O9 and a molecular weight of 1168.72 g/mol. Its IUPAC name is 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
PubChem CID158495257
Molecular FormulaC65H63ClFN9O9
Molecular Weight1168.72 g/mol
Exact Mass1167.44
IUPAC Name3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CC)c1.CCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCCF)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H22ClN3O3.C22H21N3O3.C21H20FN3O3/c1-3-26-20-13-17(28-2)8-9-18(20)19(14-24)21(26)15-6-4-7-16(12-15)25-22(27)29-11-5-10-23;1-5-25-20-12-17(27-4)9-10-18(20)19(13-23)21(25)15-7-6-8-16(11-15)24-22(26)28-14(2)3;1-3-25-19-12-16(27-2)7-8-17(19)18(13-23)20(25)14-5-4-6-15(11-14)24-21(26)28-10-9-22/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,25,27);6-12H,2,5H2,1,3-4H3,(H,24,26);4-8,11-12H,3,9-10H2,1-2H3,(H,24,26)
InChIKeyHJEXODXNVLMBLU-UHFFFAOYSA-N
XLogP15.40
TPSA228.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.72
LogP ≤ 515.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The IUPAC name of 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (CID 158495257) is 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is C=C(C)OC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CC)c1.CCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCCF)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The InChIKey is HJEXODXNVLMBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3.C22H21N3O3.C21H20FN3O3/c1-3-26-20-13-17(28-2)8-9-18(20)19(14-24)21(26)15-6-4-7-16(12-15)25-22(27)29-11-5-10-23;1-5-25-20-12-17(27-4)9-10-18(20)19(13-23)21(25)15-7-6-8-16(11-15)24-22(26)28-14(2)3;1-3-25-19-12-16(27-2)7-8-17(19)18(13-23)20(25)14-5-4-6-15(11-14)24-21(26)28-10-9-22/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,25,27);6-12H,2,5H2,1,3-4H3,(H,24,26);4-8,11-12H,3,9-10H2,1-2H3,(H,24,26).
What are the key properties of 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 1168.72 g/mol, XLogP of 15.40, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 158495257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).