[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C29H33N3O4 — CID 59606515

IUPAC[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC[C@H](C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C29H33N3O4/c1-3-19(2)35-29(33)31-21-9-7-20(8-10-21)28-26(18-30)25-12-11-24(36-23-13-15-34-16-14-23)17-27(25)32(28)22-5-4-6-22/h7-12,17,19,22-23H,3-6,13-16H2,1-2H3,(H,31,33)/t19-/m0/s1
InChIKeyQHEBIZOBESSLMZ-IBGZPJMESA-N
MW487.60 g/mol
LogP6.81
Rot. Bonds7

About [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59606515) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID59606515
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC[C@H](C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C29H33N3O4/c1-3-19(2)35-29(33)31-21-9-7-20(8-10-21)28-26(18-30)25-12-11-24(36-23-13-15-34-16-14-23)17-27(25)32(28)22-5-4-6-22/h7-12,17,19,22-23H,3-6,13-16H2,1-2H3,(H,31,33)/t19-/m0/s1
InChIKeyQHEBIZOBESSLMZ-IBGZPJMESA-N
XLogP6.81
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate with MolForge

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Related Compounds

2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
1-cyclopropylethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425516
[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425038
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425527
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425813
[(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425784
1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 143509305
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
CID 59425627
[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate
CID 59425430
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59606515) is [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC[C@H](C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is QHEBIZOBESSLMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33N3O4/c1-3-19(2)35-29(33)31-21-9-7-20(8-10-21)28-26(18-30)25-12-11-24(36-23-13-15-34-16-14-23)17-27(25)32(28)22-5-4-6-22/h7-12,17,19,22-23H,3-6,13-16H2,1-2H3,(H,31,33)/t19-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59606515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).