2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid

C30H30N2O4 — CID 87633322

IUPAC2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid
SMILESCc1cccc(-c2ccc3c(c2)c(C(N)(C(=O)O)C(=O)C=O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H30N2O4/c1-19-6-5-7-21(14-19)22-10-13-26-24(15-22)25(30(31,28(35)36)27(34)18-33)17-32(26)16-20-8-11-23(12-9-20)29(2,3)4/h5-15,17-18H,16,31H2,1-4H3,(H,35,36)
InChIKeyXUMUBNXGPBLNGB-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.97
Rot. Bonds7

About 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid

2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid (PubChem CID 87633322) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid
PubChem CID87633322
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid
SMILESCc1cccc(-c2ccc3c(c2)c(C(N)(C(=O)O)C(=O)C=O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H30N2O4/c1-19-6-5-7-21(14-19)22-10-13-26-24(15-22)25(30(31,28(35)36)27(34)18-33)17-32(26)16-20-8-11-23(12-9-20)29(2,3)4/h5-15,17-18H,16,31H2,1-4H3,(H,35,36)
InChIKeyXUMUBNXGPBLNGB-UHFFFAOYSA-N
XLogP4.97
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 10224267
CID 10224267
CID 44344073
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CID 28599857
CID 28599857
CID 49776126
CID 49776126
CID 2737685
CID 2737685
CID 3852756
CID 3852756
CID 25106245
CID 25106245
CID 49776047
CID 49776047
CID 49776060
CID 49776060
CID 49776069
CID 49776069
CID 49776070
CID 49776070
CID 49776077
CID 49776077

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid?
The IUPAC name of 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid (CID 87633322) is 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid.
What is the SMILES notation for 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid?
The canonical SMILES for 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid is Cc1cccc(-c2ccc3c(c2)c(C(N)(C(=O)O)C(=O)C=O)cn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid?
The InChIKey is XUMUBNXGPBLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-19-6-5-7-21(14-19)22-10-13-26-24(15-22)25(30(31,28(35)36)27(34)18-33)17-32(26)16-20-8-11-23(12-9-20)29(2,3)4/h5-15,17-18H,16,31H2,1-4H3,(H,35,36).
What are the key properties of 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid?
2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-3,4-dioxobutanoic acid is sourced from PubChem (CID 87633322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).