butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate

C99H109Cl3FN13O13 — CID 158181269

IUPACbutyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCN4CCOCC4)cc3n2CC)c1.CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OCCCCl)cc21
InChIInChI=1S/C28H34N4O4.C25H28ClN3O3.C23H23ClFN3O3.C23H24ClN3O3/c1-3-14-36-28(33)30-22-8-5-7-21(18-22)27-25(20-29)24-10-9-23(19-26(24)32(27)4-2)35-15-6-11-31-12-16-34-17-13-31;1-3-5-14-32-25(30)28-19-9-7-18(8-10-19)24-22(17-27)21-12-11-20(31-15-6-13-26)16-23(21)29(24)4-2;1-2-28-21-14-18(30-12-3-10-24)8-9-19(21)20(15-26)22(28)16-4-6-17(7-5-16)27-23(29)31-13-11-25;1-3-27-21-14-18(30-13-5-12-24)10-11-19(21)20(15-25)22(27)16-6-8-17(9-7-16)26-23(28)29-4-2/h5,7-10,18-19H,3-4,6,11-17H2,1-2H3,(H,30,33);7-12,16H,3-6,13-15H2,1-2H3,(H,28,30);4-9,14H,2-3,10-13H2,1H3,(H,27,29);6-11,14H,3-5,12-13H2,1-2H3,(H,26,28)
InChIKeyFYPWDRJDZAOTRN-UHFFFAOYSA-N
MW1814.40 g/mol
LogP23.32
Rot. Bonds37

About butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate

butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 158181269) has the molecular formula C99H109Cl3FN13O13 and a molecular weight of 1814.40 g/mol. Its IUPAC name is butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
PubChem CID158181269
Molecular FormulaC99H109Cl3FN13O13
Molecular Weight1814.40 g/mol
Exact Mass1811.73
IUPAC Namebutyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCN4CCOCC4)cc3n2CC)c1.CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OCCCCl)cc21
InChIInChI=1S/C28H34N4O4.C25H28ClN3O3.C23H23ClFN3O3.C23H24ClN3O3/c1-3-14-36-28(33)30-22-8-5-7-21(18-22)27-25(20-29)24-10-9-23(19-26(24)32(27)4-2)35-15-6-11-31-12-16-34-17-13-31;1-3-5-14-32-25(30)28-19-9-7-18(8-10-19)24-22(17-27)21-12-11-20(31-15-6-13-26)16-23(21)29(24)4-2;1-2-28-21-14-18(30-12-3-10-24)8-9-19(21)20(15-26)22(28)16-4-6-17(7-5-16)27-23(29)31-13-11-25;1-3-27-21-14-18(30-13-5-12-24)10-11-19(21)20(15-25)22(27)16-6-8-17(9-7-16)26-23(28)29-4-2/h5,7-10,18-19H,3-4,6,11-17H2,1-2H3,(H,30,33);7-12,16H,3-6,13-15H2,1-2H3,(H,28,30);4-9,14H,2-3,10-13H2,1H3,(H,27,29);6-11,14H,3-5,12-13H2,1-2H3,(H,26,28)
InChIKeyFYPWDRJDZAOTRN-UHFFFAOYSA-N
XLogP23.32
TPSA317.59 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.40
LogP ≤ 523.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate (CID 158181269) is butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCN4CCOCC4)cc3n2CC)c1.CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2CC)cc1.CCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OCCCCl)cc21.
What is the InChIKey of butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is FYPWDRJDZAOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4.C25H28ClN3O3.C23H23ClFN3O3.C23H24ClN3O3/c1-3-14-36-28(33)30-22-8-5-7-21(18-22)27-25(20-29)24-10-9-23(19-26(24)32(27)4-2)35-15-6-11-31-12-16-34-17-13-31;1-3-5-14-32-25(30)28-19-9-7-18(8-10-19)24-22(17-27)21-12-11-20(31-15-6-13-26)16-23(21)29(24)4-2;1-2-28-21-14-18(30-12-3-10-24)8-9-19(21)20(15-26)22(28)16-4-6-17(7-5-16)27-23(29)31-13-11-25;1-3-27-21-14-18(30-13-5-12-24)10-11-19(21)20(15-25)22(27)16-6-8-17(9-7-16)26-23(28)29-4-2/h5,7-10,18-19H,3-4,6,11-17H2,1-2H3,(H,30,33);7-12,16H,3-6,13-15H2,1-2H3,(H,28,30);4-9,14H,2-3,10-13H2,1H3,(H,27,29);6-11,14H,3-5,12-13H2,1-2H3,(H,26,28).
What are the key properties of butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate?
butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 1814.40 g/mol, XLogP of 23.32, 37 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 158181269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).