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

C23H22ClF2N3O4 — CID 53470410

IUPAC3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyAGRQHAQMUFKJFC-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.41
Rot. Bonds7

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

3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 53470410) has the molecular formula C23H22ClF2N3O4 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID53470410
Molecular FormulaC23H22ClF2N3O4
Molecular Weight477.90 g/mol
Exact Mass477.13
IUPAC Name3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyAGRQHAQMUFKJFC-UHFFFAOYSA-N
XLogP4.41
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.41
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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Related Compounds

3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 155547556
2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide
CID 87112888
ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 155560734
N-tert-butyl-2-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-formylamino]acetamide
CID 155532464
3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 164626463
ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56942694
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448
3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
CID 141328617
N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55557683
1-(2,6-dichloro-1H-indol-3-yl)ethanol
CID 82269694
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 164612398

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 53470410) is 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)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)c(F)c1.
What is the InChIKey of 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is AGRQHAQMUFKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 477.90 g/mol, XLogP of 4.41, 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-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53470410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).