1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C30H34F2N2O4 — CID 59425295

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H34F2N2O4/c1-18(19-5-6-19)37-30(35)33-21-9-7-20(8-10-21)28-27(29(31)32)25-12-11-24(38-23-13-15-36-16-14-23)17-26(25)34(28)22-3-2-4-22/h7-12,17-19,22-23,29H,2-6,13-16H2,1H3,(H,33,35)
InChIKeyNMSUGORXJXBHKN-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.88
Rot. Bonds8

About 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425295) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID59425295
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H34F2N2O4/c1-18(19-5-6-19)37-30(35)33-21-9-7-20(8-10-21)28-27(29(31)32)25-12-11-24(38-23-13-15-36-16-14-23)17-26(25)34(28)22-3-2-4-22/h7-12,17-19,22-23,29H,2-6,13-16H2,1H3,(H,33,35)
InChIKeyNMSUGORXJXBHKN-UHFFFAOYSA-N
XLogP7.88
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59425295) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is NMSUGORXJXBHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-18(19-5-6-19)37-30(35)33-21-9-7-20(8-10-21)28-27(29(31)32)25-12-11-24(38-23-13-15-36-16-14-23)17-26(25)34(28)22-3-2-4-22/h7-12,17-19,22-23,29H,2-6,13-16H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 524.61 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).