3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

C23H21ClF3N3O4 — CID 56839179

IUPAC3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-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)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyFZINKXKQKUDBDP-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.55
Rot. Bonds7

About 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 56839179) has the molecular formula C23H21ClF3N3O4 and a molecular weight of 495.89 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID56839179
Molecular FormulaC23H21ClF3N3O4
Molecular Weight495.89 g/mol
Exact Mass495.12
IUPAC Name3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-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)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyFZINKXKQKUDBDP-UHFFFAOYSA-N
XLogP4.55
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.55
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 56839179) is 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-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)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is FZINKXKQKUDBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 495.89 g/mol, XLogP of 4.55, 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-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 56839179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).