1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

C30H25FN6O3 — CID 59425438

IUPAC1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H25FN6O3/c1-18(19-2-6-21(31)7-3-19)40-30(38)35-22-8-4-20(5-9-22)29-26(15-32)25-13-12-24(39-16-28-33-17-34-36-28)14-27(25)37(29)23-10-11-23/h2-9,12-14,17-18,23H,10-11,16H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyPOQZTFGNQNWKGC-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.66
Rot. Bonds8

About 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425438) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59425438
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H25FN6O3/c1-18(19-2-6-21(31)7-3-19)40-30(38)35-22-8-4-20(5-9-22)29-26(15-32)25-13-12-24(39-16-28-33-17-34-36-28)14-27(25)37(29)23-10-11-23/h2-9,12-14,17-18,23H,10-11,16H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyPOQZTFGNQNWKGC-UHFFFAOYSA-N
XLogP6.66
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 59425438) is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is POQZTFGNQNWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-18(19-2-6-21(31)7-3-19)40-30(38)35-22-8-4-20(5-9-22)29-26(15-32)25-13-12-24(39-16-28-33-17-34-36-28)14-27(25)37(29)23-10-11-23/h2-9,12-14,17-18,23H,10-11,16H2,1H3,(H,35,38)(H,33,34,36).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 536.57 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).