[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid

C23H23N3O4 — CID 59426144

IUPAC[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
SMILESCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)O)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C23H23N3O4/c1-29-11-12-30-18-9-10-19-20(14-24)22(26(21(19)13-18)17-3-2-4-17)15-5-7-16(8-6-15)25-23(27)28/h5-10,13,17,25H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyHQJMNPGAOFKPST-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.02
Rot. Bonds7

About [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid

[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid (PubChem CID 59426144) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
PubChem CID59426144
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
SMILESCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)O)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C23H23N3O4/c1-29-11-12-30-18-9-10-19-20(14-24)22(26(21(19)13-18)17-3-2-4-17)15-5-7-16(8-6-15)25-23(27)28/h5-10,13,17,25H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyHQJMNPGAOFKPST-UHFFFAOYSA-N
XLogP5.02
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425395
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311
[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane
CID 143511119
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
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-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea
CID 143509758
propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 143509789
1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 59430625

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid?
The IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid (CID 59426144) is [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid is COCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)O)cc3)n(C3CCC3)c2c1.
What is the InChIKey of [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid?
The InChIKey is HQJMNPGAOFKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-11-12-30-18-9-10-19-20(14-24)22(26(21(19)13-18)17-3-2-4-17)15-5-7-16(8-6-15)25-23(27)28/h5-10,13,17,25H,2-4,11-12H2,1H3,(H,27,28).
What are the key properties of [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid?
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid has a molecular weight of 405.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 59426144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).