ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

C33H36ClN3O6 — CID 155560734

IUPACethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(OCc2cccc(OC)c2)cc1
InChIInChI=1S/C33H36ClN3O6/c1-6-42-32(40)29-28(26-15-12-23(34)17-27(26)35-29)30(31(39)36-33(2,3)4)37(20-38)18-21-10-13-24(14-11-21)43-19-22-8-7-9-25(16-22)41-5/h7-17,20,30,35H,6,18-19H2,1-5H3,(H,36,39)
InChIKeyRINDFYCHEUNXAY-UHFFFAOYSA-N
MW606.12 g/mol
LogP6.20
Rot. Bonds12

About ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 155560734) has the molecular formula C33H36ClN3O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
PubChem CID155560734
Molecular FormulaC33H36ClN3O6
Molecular Weight606.12 g/mol
Exact Mass605.23
IUPAC Nameethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(OCc2cccc(OC)c2)cc1
InChIInChI=1S/C33H36ClN3O6/c1-6-42-32(40)29-28(26-15-12-23(34)17-27(26)35-29)30(31(39)36-33(2,3)4)37(20-38)18-21-10-13-24(14-11-21)43-19-22-8-7-9-25(16-22)41-5/h7-17,20,30,35H,6,18-19H2,1-5H3,(H,36,39)
InChIKeyRINDFYCHEUNXAY-UHFFFAOYSA-N
XLogP6.20
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
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
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
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
ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 123456284
N-tert-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132708561
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
CID 22407054
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132614198
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 155560734) is ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(OCc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is RINDFYCHEUNXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O6/c1-6-42-32(40)29-28(26-15-12-23(34)17-27(26)35-29)30(31(39)36-33(2,3)4)37(20-38)18-21-10-13-24(14-11-21)43-19-22-8-7-9-25(16-22)41-5/h7-17,20,30,35H,6,18-19H2,1-5H3,(H,36,39).
What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 606.12 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 155560734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).