tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate

C30H34FN5O3 — CID 67231328

IUPACtert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate
SMILESCc1ccc(-c2nccnc2C(=O)N(CCNC(=O)OC(C)(C)C)CCC2=CN=C3CC=C(F)C=C23)cc1C
InChIInChI=1S/C30H34FN5O3/c1-19-6-7-21(16-20(19)2)26-27(33-12-11-32-26)28(37)36(15-13-34-29(38)39-30(3,4)5)14-10-22-18-35-25-9-8-23(31)17-24(22)25/h6-8,11-12,16-18H,9-10,13-15H2,1-5H3,(H,34,38)
InChIKeyOZSGBKDISBPJKQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.64
Rot. Bonds8

About tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate (PubChem CID 67231328) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate
PubChem CID67231328
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Nametert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate
SMILESCc1ccc(-c2nccnc2C(=O)N(CCNC(=O)OC(C)(C)C)CCC2=CN=C3CC=C(F)C=C23)cc1C
InChIInChI=1S/C30H34FN5O3/c1-19-6-7-21(16-20(19)2)26-27(33-12-11-32-26)28(37)36(15-13-34-29(38)39-30(3,4)5)14-10-22-18-35-25-9-8-23(31)17-24(22)25/h6-8,11-12,16-18H,9-10,13-15H2,1-5H3,(H,34,38)
InChIKeyOZSGBKDISBPJKQ-UHFFFAOYSA-N
XLogP5.64
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate (CID 67231328) is tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate is Cc1ccc(-c2nccnc2C(=O)N(CCNC(=O)OC(C)(C)C)CCC2=CN=C3CC=C(F)C=C23)cc1C.
What is the InChIKey of tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate?
The InChIKey is OZSGBKDISBPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-19-6-7-21(16-20(19)2)26-27(33-12-11-32-26)28(37)36(15-13-34-29(38)39-30(3,4)5)14-10-22-18-35-25-9-8-23(31)17-24(22)25/h6-8,11-12,16-18H,9-10,13-15H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate has a molecular weight of 531.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3,4-dimethylphenyl)pyrazine-2-carbonyl]-[2-(5-fluoro-7H-indol-3-yl)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 67231328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).