5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid

C18H22N2O5 — CID 70937164

IUPAC5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid
SMILESCC(=O)Nc1ccc2c(c1)cc(C(=O)O)n2C(=O)OCCC(C)(C)C
InChIInChI=1S/C18H22N2O5/c1-11(21)19-13-5-6-14-12(9-13)10-15(16(22)23)20(14)17(24)25-8-7-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHOAVDUPDFLOZID-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.72
Rot. Bonds4

About 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid

5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid (PubChem CID 70937164) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid
PubChem CID70937164
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid
SMILESCC(=O)Nc1ccc2c(c1)cc(C(=O)O)n2C(=O)OCCC(C)(C)C
InChIInChI=1S/C18H22N2O5/c1-11(21)19-13-5-6-14-12(9-13)10-15(16(22)23)20(14)17(24)25-8-7-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHOAVDUPDFLOZID-UHFFFAOYSA-N
XLogP3.72
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
CID 142226312
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]acetamide
CID 91635112
N-[3-(3,3-dimethylbutylamino)-4-fluorophenyl]acetamide
CID 62966369
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
1-ethyl-5-(propanoylamino)indole-2-carboxamide
CID 90488702
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
N-(3-amino-4-fluorophenyl)-2-(3,3-dimethylbutoxy)acetamide
CID 66231993
1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
CID 83272478
5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 22310878
5-acetamido-1-ethyl-N-[5-(methoxyamino)-2-pyridinyl]indole-2-carboxamide
CID 142226306
N-(3-amino-4-chlorophenyl)-3-(3,3-dimethylbutoxy)propanamide
CID 66234466
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(3,4-diethylphenyl)cyclopropane-1-carboxamide
CID 121258485

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid?
The IUPAC name of 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid (CID 70937164) is 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid?
The canonical SMILES for 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid is CC(=O)Nc1ccc2c(c1)cc(C(=O)O)n2C(=O)OCCC(C)(C)C.
What is the InChIKey of 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid?
The InChIKey is HOAVDUPDFLOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(21)19-13-5-6-14-12(9-13)10-15(16(22)23)20(14)17(24)25-8-7-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid?
5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid is sourced from PubChem (CID 70937164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).