[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate

C26H34N4O4 — CID 11854436

IUPAC[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H34N4O4/c1-15-14-30(21-11-26(2,3)12-22(31)24(15)21)17-6-9-19(25(28)33)20(10-17)29-16-4-7-18(8-5-16)34-23(32)13-27/h6,9-10,14,16,18,29H,4-5,7-8,11-13,27H2,1-3H3,(H2,28,33)
InChIKeyRRQHEQKOXYRVRV-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.26
Rot. Bonds6

About [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate (PubChem CID 11854436) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
PubChem CID11854436
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H34N4O4/c1-15-14-30(21-11-26(2,3)12-22(31)24(15)21)17-6-9-19(25(28)33)20(10-17)29-16-4-7-18(8-5-16)34-23(32)13-27/h6,9-10,14,16,18,29H,4-5,7-8,11-13,27H2,1-3H3,(H2,28,33)
InChIKeyRRQHEQKOXYRVRV-UHFFFAOYSA-N
XLogP3.26
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate (CID 11854436) is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate is Cc1cn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The InChIKey is RRQHEQKOXYRVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-15-14-30(21-11-26(2,3)12-22(31)24(15)21)17-6-9-19(25(28)33)20(10-17)29-16-4-7-18(8-5-16)34-23(32)13-27/h6,9-10,14,16,18,29H,4-5,7-8,11-13,27H2,1-3H3,(H2,28,33).
What are the key properties of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate has a molecular weight of 466.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 11854436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).