1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C33H32FN3O4 — CID 59426343

IUPAC1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/c1-21(23-4-8-25(34)9-5-23)40-33(38)36-26-10-6-24(7-11-26)32-30(19-35)29-13-12-28(41-27-14-16-39-17-15-27)18-31(29)37(32)20-22-2-3-22/h4-13,18,21-22,27H,2-3,14-17,20H2,1H3,(H,36,38)
InChIKeyIBGXKLIAXBTCPA-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.60
Rot. Bonds8

About 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59426343) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID59426343
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/c1-21(23-4-8-25(34)9-5-23)40-33(38)36-26-10-6-24(7-11-26)32-30(19-35)29-13-12-28(41-27-14-16-39-17-15-27)18-31(29)37(32)20-22-2-3-22/h4-13,18,21-22,27H,2-3,14-17,20H2,1H3,(H,36,38)
InChIKeyIBGXKLIAXBTCPA-UHFFFAOYSA-N
XLogP7.60
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59426343) is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is IBGXKLIAXBTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-21(23-4-8-25(34)9-5-23)40-33(38)36-26-10-6-24(7-11-26)32-30(19-35)29-13-12-28(41-27-14-16-39-17-15-27)18-31(29)37(32)20-22-2-3-22/h4-13,18,21-22,27H,2-3,14-17,20H2,1H3,(H,36,38).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 553.63 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).