tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate

C31H31N3O3 — CID 67150691

IUPACtert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCc1ccc2c(c1)c(-c1nn(Cc3ccccc3)c(=O)c3ccccc13)c(C)n2CC(=O)OC(C)(C)C
InChIInChI=1S/C31H31N3O3/c1-20-15-16-26-25(17-20)28(21(2)33(26)19-27(35)37-31(3,4)5)29-23-13-9-10-14-24(23)30(36)34(32-29)18-22-11-7-6-8-12-22/h6-17H,18-19H2,1-5H3
InChIKeyQAJPBQWOEXEQKG-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate

tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate (PubChem CID 67150691) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
PubChem CID67150691
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nametert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCc1ccc2c(c1)c(-c1nn(Cc3ccccc3)c(=O)c3ccccc13)c(C)n2CC(=O)OC(C)(C)C
InChIInChI=1S/C31H31N3O3/c1-20-15-16-26-25(17-20)28(21(2)33(26)19-27(35)37-31(3,4)5)29-23-13-9-10-14-24(23)30(36)34(32-29)18-22-11-7-6-8-12-22/h6-17H,18-19H2,1-5H3
InChIKeyQAJPBQWOEXEQKG-UHFFFAOYSA-N
XLogP6.03
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Setipiprant
CID 49843471
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
N'-[(9-ethyl-9H-carbazol-3-yl)methylene]-2-methylbenzohydrazide
CID 6868987
2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11516353
2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11539410
2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11559328
2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11595451
[2-(Naphthalene-1-carbonyl)-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl]-acetic acid
CID 11653874
[3-(3-Benzyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-5-chloro-2-methyl-indol-1-yl]-acetic acid
CID 11669738
(2-Benzoyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-acetic acid
CID 11695689
tert-butyl 2-(5-(1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-1-yl)acetate
CID 25101377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate (CID 67150691) is tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate is Cc1ccc2c(c1)c(-c1nn(Cc3ccccc3)c(=O)c3ccccc13)c(C)n2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate?
The InChIKey is QAJPBQWOEXEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-15-16-26-25(17-20)28(21(2)33(26)19-27(35)37-31(3,4)5)29-23-13-9-10-14-24(23)30(36)34(32-29)18-22-11-7-6-8-12-22/h6-17H,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate?
tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate has a molecular weight of 493.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate is sourced from PubChem (CID 67150691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).