1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

C27H27N7O2 — CID 59430479

IUPAC1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESN#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CC2)c2cc(OCCn3cncn3)ccc12
InChIInChI=1S/C27H27N7O2/c28-15-24-23-11-10-22(36-13-12-33-17-29-16-30-33)14-25(23)34(21-8-9-21)26(24)18-4-6-20(7-5-18)32-27(35)31-19-2-1-3-19/h4-7,10-11,14,16-17,19,21H,1-3,8-9,12-13H2,(H2,31,32,35)
InChIKeyJSOZEFKEWNNTBR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.86
Rot. Bonds8

About 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59430479) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
PubChem CID59430479
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESN#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CC2)c2cc(OCCn3cncn3)ccc12
InChIInChI=1S/C27H27N7O2/c28-15-24-23-11-10-22(36-13-12-33-17-29-16-30-33)14-25(23)34(21-8-9-21)26(24)18-4-6-20(7-5-18)32-27(35)31-19-2-1-3-19/h4-7,10-11,14,16-17,19,21H,1-3,8-9,12-13H2,(H2,31,32,35)
InChIKeyJSOZEFKEWNNTBR-UHFFFAOYSA-N
XLogP4.86
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 25052173
1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59430487
1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59426201
N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide;N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-3-cyclopropylpropanamide;(3R)-N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-3,4-dimethylpentanamide;1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclopropylurea;1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 162180310
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
CID 59606501
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate
CID 59424998
1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea
CID 70826066
disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide
CID 158497580
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (CID 59430479) is 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CC2)c2cc(OCCn3cncn3)ccc12.
What is the InChIKey of 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The InChIKey is JSOZEFKEWNNTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c28-15-24-23-11-10-22(36-13-12-33-17-29-16-30-33)14-25(23)34(21-8-9-21)26(24)18-4-6-20(7-5-18)32-27(35)31-19-2-1-3-19/h4-7,10-11,14,16-17,19,21H,1-3,8-9,12-13H2,(H2,31,32,35).
What are the key properties of 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 481.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).