2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid

C28H33ClN2O5 — CID 155147289

IUPAC2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid
SMILESCCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)c(Cl)c(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C28H33ClN2O5/c1-4-31(19-7-11-35-12-8-19)22-16-20(25(29)24(17(22)2)26(32)33)18-5-6-21-23(15-18)30(3)27(34)28(21)9-13-36-14-10-28/h5-6,15-16,19H,4,7-14H2,1-3H3,(H,32,33)
InChIKeyVEYKEQWOPVBDLU-UHFFFAOYSA-N
MW513.03 g/mol
LogP5.04
Rot. Bonds5

About 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid

2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid (PubChem CID 155147289) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid
PubChem CID155147289
Molecular FormulaC28H33ClN2O5
Molecular Weight513.03 g/mol
Exact Mass512.21
IUPAC Name2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid
SMILESCCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)c(Cl)c(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C28H33ClN2O5/c1-4-31(19-7-11-35-12-8-19)22-16-20(25(29)24(17(22)2)26(32)33)18-5-6-21-23(15-18)30(3)27(34)28(21)9-13-36-14-10-28/h5-6,15-16,19H,4,7-14H2,1-3H3,(H,32,33)
InChIKeyVEYKEQWOPVBDLU-UHFFFAOYSA-N
XLogP5.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide
CID 176530333
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1'-ethyl-1-methyl-2-oxospiro[indole-3,4'-piperidine]-6-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 155152885
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methyl-2-oxo-1'-propan-2-ylspiro[indole-3,4'-piperidine]-6-yl)benzamide
CID 162705625
3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide
CID 155153000
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)-2-methylbenzamide
CID 155152883
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 176525168
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
CID 176530338
1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylbenzamide;5-bromo-1,3-dihydroinden-2-one;6-bromo-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one;6-bromospiro[1H-indene-3,4'-oxane]-2-one;bis(2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(2-oxo-1-propan-2-ylspiro[indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-oxane]-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163668468
potassium;3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;6-bromo-1-methyl-1'-propan-2-ylspiro[indole-3,4'-piperidine]-2-one;6-bromo-1-methylspiro[indole-3,4'-piperidine]-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-methyl-2-oxo-1'-propan-2-ylspiro[indole-3,4'-piperidine]-6-yl)benzamide;1-methyl-1'-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 163981550
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
CID 162705655
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid?
The IUPAC name of 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid (CID 155147289) is 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid is CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)c(Cl)c(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid?
The InChIKey is VEYKEQWOPVBDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-4-31(19-7-11-35-12-8-19)22-16-20(25(29)24(17(22)2)26(32)33)18-5-6-21-23(15-18)30(3)27(34)28(21)9-13-36-14-10-28/h5-6,15-16,19H,4,7-14H2,1-3H3,(H,32,33).
What are the key properties of 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid?
2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid has a molecular weight of 513.03 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid is sourced from PubChem (CID 155147289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).