1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate

C27H26F3N3O4 — CID 59425409

IUPAC1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H26F3N3O4/c1-16(27(28,29)30)36-26(34)32-18-7-5-17(6-8-18)25-23(14-31)22-10-9-20(37-21-11-12-35-15-21)13-24(22)33(25)19-3-2-4-19/h5-10,13,16,19,21H,2-4,11-12,15H2,1H3,(H,32,34)
InChIKeyRXPZUQRDELJTJO-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.57
Rot. Bonds6

About 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425409) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID59425409
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H26F3N3O4/c1-16(27(28,29)30)36-26(34)32-18-7-5-17(6-8-18)25-23(14-31)22-10-9-20(37-21-11-12-35-15-21)13-24(22)33(25)19-3-2-4-19/h5-10,13,16,19,21H,2-4,11-12,15H2,1H3,(H,32,34)
InChIKeyRXPZUQRDELJTJO-UHFFFAOYSA-N
XLogP6.57
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide
CID 58694104
N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide
CID 58694370
2-(4-aminophenyl)-1-ethyl-6-methoxy-1H-indole-3-carbonitrile
CID 11601736
2-(4-Ethoxyphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694216
[4-(3-cyano-1-ethyl-6-methoxy-1H-indol-2-yl)-phenyl]-carbamic acid ethyl ester
CID 59425255
N-[4-(3-cyano-1-ethyl-6-methoxy-1H-indol-2-yl)-phenyl]acetamide
CID 59430709
5-[2-(9H-carbazol-2-yloxy)ethyl]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-oxazolidin-2-one
CID 72711175
1,1,1-Trifluoro-3-(9-octylcarbazol-2-yl)oxypropan-2-ol
CID 56669536
1-[4-(3-Cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]-3-ethyl-urea
CID 25049865
1-Butyl-3-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]urea
CID 25049866
1-[4-(3-Cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]-3-isopropyl-urea
CID 25049867
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide
CID 25050023

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate (CID 59425409) is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is RXPZUQRDELJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16(27(28,29)30)36-26(34)32-18-7-5-17(6-8-18)25-23(14-31)22-10-9-20(37-21-11-12-35-15-21)13-24(22)33(25)19-3-2-4-19/h5-10,13,16,19,21H,2-4,11-12,15H2,1H3,(H,32,34).
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate?
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 513.52 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).