(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

C25H20BrN3O3 — CID 58694126

IUPAC(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)Oc3ccc(Br)cc3)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C25H20BrN3O3/c1-3-29-23-14-20(31-2)11-12-21(23)22(15-27)24(29)16-5-4-6-18(13-16)28-25(30)32-19-9-7-17(26)8-10-19/h4-14H,3H2,1-2H3,(H,28,30)
InChIKeyOKEDZJRHRZTKNA-UHFFFAOYSA-N
MW490.36 g/mol
LogP6.58
Rot. Bonds5

About (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 58694126) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
PubChem CID58694126
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Name(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2cccc(NC(=O)Oc3ccc(Br)cc3)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C25H20BrN3O3/c1-3-29-23-14-20(31-2)11-12-21(23)22(15-27)24(29)16-5-4-6-18(13-16)28-25(30)32-19-9-7-17(26)8-10-19/h4-14H,3H2,1-2H3,(H,28,30)
InChIKeyOKEDZJRHRZTKNA-UHFFFAOYSA-N
XLogP6.58
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The IUPAC name of (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (CID 58694126) is (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is CCn1c(-c2cccc(NC(=O)Oc3ccc(Br)cc3)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The InChIKey is OKEDZJRHRZTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c1-3-29-23-14-20(31-2)11-12-21(23)22(15-27)24(29)16-5-4-6-18(13-16)28-25(30)32-19-9-7-17(26)8-10-19/h4-14H,3H2,1-2H3,(H,28,30).
What are the key properties of (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
(4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 490.36 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 58694126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).