tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate

C27H27ClN2O3 — CID 67150867

IUPACtert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate
SMILESCc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2cc(Cl)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H27ClN2O3/c1-18-26(20-10-13-24(31)29(16-20)15-19-8-6-5-7-9-19)22-14-21(28)11-12-23(22)30(18)17-25(32)33-27(2,3)4/h5-14,16H,15,17H2,1-4H3
InChIKeyRIBNGVJMDVJUHS-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.82
Rot. Bonds5

About tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate

tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate (PubChem CID 67150867) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate
PubChem CID67150867
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Nametert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate
SMILESCc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2cc(Cl)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C27H27ClN2O3/c1-18-26(20-10-13-24(31)29(16-20)15-19-8-6-5-7-9-19)22-14-21(28)11-12-23(22)30(18)17-25(32)33-27(2,3)4/h5-14,16H,15,17H2,1-4H3
InChIKeyRIBNGVJMDVJUHS-UHFFFAOYSA-N
XLogP5.82
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 67150992
tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
CID 67150691
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919414
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67316049
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
CID 67150953
tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
CID 91118872
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
methyl 2-(3-acetyl-6-chloro-2-oxo-4-phenylquinolin-1-yl)acetate
CID 139937850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate (CID 67150867) is tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate is Cc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2cc(Cl)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate?
The InChIKey is RIBNGVJMDVJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-18-26(20-10-13-24(31)29(16-20)15-19-8-6-5-7-9-19)22-14-21(28)11-12-23(22)30(18)17-25(32)33-27(2,3)4/h5-14,16H,15,17H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate?
tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate has a molecular weight of 462.98 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67150867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).