ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate

C31H34ClN3O4 — CID 123456284

IUPACethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Nc2cc(Cl)ccc2C1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H34ClN3O4/c1-5-39-30(38)27-26(24-16-15-23(32)17-25(24)33-27)28(29(37)34-31(2,3)4)35(19-36)18-20-11-13-22(14-12-20)21-9-7-6-8-10-21/h6-17,19,26-28,33H,5,18H2,1-4H3,(H,34,37)
InChIKeyJXRBTXGFIXXIND-UHFFFAOYSA-N
MW548.08 g/mol
LogP5.39
Rot. Bonds9

About ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate

ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 123456284) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID123456284
Molecular FormulaC31H34ClN3O4
Molecular Weight548.08 g/mol
Exact Mass547.22
IUPAC Nameethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Nc2cc(Cl)ccc2C1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H34ClN3O4/c1-5-39-30(38)27-26(24-16-15-23(32)17-25(24)33-27)28(29(37)34-31(2,3)4)35(19-36)18-20-11-13-22(14-12-20)21-9-7-6-8-10-21/h6-17,19,26-28,33H,5,18H2,1-4H3,(H,34,37)
InChIKeyJXRBTXGFIXXIND-UHFFFAOYSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-formylamino]acetamide
CID 155532464
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
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-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea
CID 19817266
3-[benzyl(formyl)amino]-N-[(3-chlorophenyl)methyl]-2-hydroxybutanamide
CID 134350005
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]butanamide
CID 132708157
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate (CID 123456284) is ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)C1Nc2cc(Cl)ccc2C1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is JXRBTXGFIXXIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-5-39-30(38)27-26(24-16-15-23(32)17-25(24)33-27)28(29(37)34-31(2,3)4)35(19-36)18-20-11-13-22(14-12-20)21-9-7-6-8-10-21/h6-17,19,26-28,33H,5,18H2,1-4H3,(H,34,37).
What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate?
ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 548.08 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 123456284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).