[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate

C29H31N3O4 — CID 59425430

IUPAC[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate
SMILESN#Cc1c(-c2ccc(OC(=O)N3CCCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C29H31N3O4/c30-19-26-25-11-10-24(35-23-12-16-34-17-13-23)18-27(25)32(21-4-3-5-21)28(26)20-6-8-22(9-7-20)36-29(33)31-14-1-2-15-31/h6-11,18,21,23H,1-5,12-17H2
InChIKeyGUKYIWCKWQHJBI-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.06
Rot. Bonds5

About [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate

[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 59425430) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate
PubChem CID59425430
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate
SMILESN#Cc1c(-c2ccc(OC(=O)N3CCCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C29H31N3O4/c30-19-26-25-11-10-24(35-23-12-16-34-17-13-23)18-27(25)32(21-4-3-5-21)28(26)20-6-8-22(9-7-20)36-29(33)31-14-1-2-15-31/h6-11,18,21,23H,1-5,12-17H2
InChIKeyGUKYIWCKWQHJBI-UHFFFAOYSA-N
XLogP6.06
TPSA76.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclobutyl-6-(oxan-4-yloxy)-2-(4-pyrimidin-2-yloxyphenyl)indole-3-carbonitrile
CID 59426242
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 143509305
2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59606515
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
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59426150
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile
CID 59425221
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425813
1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 59425909
[(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

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate (CID 59425430) is [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate is N#Cc1c(-c2ccc(OC(=O)N3CCCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is GUKYIWCKWQHJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c30-19-26-25-11-10-24(35-23-12-16-34-17-13-23)18-27(25)32(21-4-3-5-21)28(26)20-6-8-22(9-7-20)36-29(33)31-14-1-2-15-31/h6-11,18,21,23H,1-5,12-17H2.
What are the key properties of [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate?
[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 59425430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).