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

C30H28Cl3N3O5 — CID 155547556

IUPAC3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]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(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H28Cl3N3O5/c1-30(2,3)35-28(38)27(25-21-10-7-19(31)13-24(21)34-26(25)29(39)40)36(16-37)14-17-4-8-20(9-5-17)41-15-18-6-11-22(32)23(33)12-18/h4-13,16,27,34H,14-15H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyHIWJCCRUFKOHBM-UHFFFAOYSA-N
MW616.93 g/mol
LogP7.02
Rot. Bonds10

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

3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 155547556) has the molecular formula C30H28Cl3N3O5 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID155547556
Molecular FormulaC30H28Cl3N3O5
Molecular Weight616.93 g/mol
Exact Mass615.11
IUPAC Name3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]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(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H28Cl3N3O5/c1-30(2,3)35-28(38)27(25-21-10-7-19(31)13-24(21)34-26(25)29(39)40)36(16-37)14-17-4-8-20(9-5-17)41-15-18-6-11-22(32)23(33)12-18/h4-13,16,27,34H,14-15H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyHIWJCCRUFKOHBM-UHFFFAOYSA-N
XLogP7.02
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 155560734
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
N-tert-butyl-2-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-formylamino]acetamide
CID 155532464
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
N-tert-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132717324
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709167
N'-tert-butyl-N-[4-[(4-chlorophenyl)methoxy]phenyl]oxamide
CID 108986374
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
2-[2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600610
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 155547556) is 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]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(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is HIWJCCRUFKOHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3N3O5/c1-30(2,3)35-28(38)27(25-21-10-7-19(31)13-24(21)34-26(25)29(39)40)36(16-37)14-17-4-8-20(9-5-17)41-15-18-6-11-22(32)23(33)12-18/h4-13,16,27,34H,14-15H2,1-3H3,(H,35,38)(H,39,40).
What are the key properties of 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 616.93 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155547556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).