2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid

C28H38N4O4 — CID 130194267

IUPAC2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H38N4O4/c1-16-15-32(21-13-28(5,6)14-22(33)24(16)21)18-7-8-19(25(29)34)20(12-18)30-17-9-10-31(26(35)36)23(11-17)27(2,3)4/h7-8,12,15,17,23,30H,9-11,13-14H2,1-6H3,(H2,29,34)(H,35,36)
InChIKeyYVUGMGBXARMWCQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.01
Rot. Bonds4

About 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid

2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid (PubChem CID 130194267) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid
PubChem CID130194267
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H38N4O4/c1-16-15-32(21-13-28(5,6)14-22(33)24(16)21)18-7-8-19(25(29)34)20(12-18)30-17-9-10-31(26(35)36)23(11-17)27(2,3)4/h7-8,12,15,17,23,30H,9-11,13-14H2,1-6H3,(H2,29,34)(H,35,36)
InChIKeyYVUGMGBXARMWCQ-UHFFFAOYSA-N
XLogP5.01
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid (CID 130194267) is 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid is Cc1cn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid?
The InChIKey is YVUGMGBXARMWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-16-15-32(21-13-28(5,6)14-22(33)24(16)21)18-7-8-19(25(29)34)20(12-18)30-17-9-10-31(26(35)36)23(11-17)27(2,3)4/h7-8,12,15,17,23,30H,9-11,13-14H2,1-6H3,(H2,29,34)(H,35,36).
What are the key properties of 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid has a molecular weight of 494.64 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 130194267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).