3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

C23H23ClFN3O4 — CID 87111232

IUPAC3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H23ClFN3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-7-15(25)8-5-13)18-16-9-6-14(24)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)
InChIKeySKLNNPBNIUGKOC-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.27
Rot. Bonds7

About 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 87111232) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID87111232
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H23ClFN3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-7-15(25)8-5-13)18-16-9-6-14(24)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)
InChIKeySKLNNPBNIUGKOC-UHFFFAOYSA-N
XLogP4.27
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 87111232) is 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is SKLNNPBNIUGKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-7-15(25)8-5-13)18-16-9-6-14(24)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 459.91 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87111232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).