(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

C38H44BrCl2N3O6 — CID 70548820

IUPAC(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
SMILESCCN(Cc1cc(C(=O)OC(CCl)COC(C)=O)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H30BrClN2O4.C17H14ClNO2/c1-3-25(17-7-5-4-6-8-17)12-16-9-15(10-19(22)20(16)24)21(27)29-18(11-23)13-28-14(2)26;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h9-10,17-18H,3-8,11-13,24H2,1-2H3;3-10H,1-2H3
InChIKeyOFHBQDJNFDJICL-UHFFFAOYSA-N
MW789.60 g/mol
LogP8.81
Rot. Bonds11

About (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 70548820) has the molecular formula C38H44BrCl2N3O6 and a molecular weight of 789.60 g/mol. Its IUPAC name is (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

Compound Name(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
PubChem CID70548820
Molecular FormulaC38H44BrCl2N3O6
Molecular Weight789.60 g/mol
Exact Mass787.18
IUPAC Name(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
SMILESCCN(Cc1cc(C(=O)OC(CCl)COC(C)=O)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H30BrClN2O4.C17H14ClNO2/c1-3-25(17-7-5-4-6-8-17)12-16-9-15(10-19(22)20(16)24)21(27)29-18(11-23)13-28-14(2)26;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h9-10,17-18H,3-8,11-13,24H2,1-2H3;3-10H,1-2H3
InChIKeyOFHBQDJNFDJICL-UHFFFAOYSA-N
XLogP8.81
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.60
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1-(4-bromobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)ethyl 4-chlorobenzoate
CID 9936231
Cytotoxic conjugates, 16
CID 123131664
3-(4-Dimethylamino-phenyl)-acrylic acid 2-{2-[1-(4-chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetylamino}-ethyl ester
CID 11757822
[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 122197317
N-(4-bromophenyl)-2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 166450304
N-[(4-bromophenyl)(phenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 3927351
Ethyl 4-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl)acetamido)benzoate
CID 129883374
(R,E)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 165413353
2-[3-(4-Bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 166447368
N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 127054446
N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 127054452
4-bromo-N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl]benzamide
CID 9849751

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The IUPAC name of (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 70548820) is (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.
What is the SMILES notation for (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The canonical SMILES for (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is CCN(Cc1cc(C(=O)OC(CCl)COC(C)=O)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The InChIKey is OFHBQDJNFDJICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrClN2O4.C17H14ClNO2/c1-3-25(17-7-5-4-6-8-17)12-16-9-15(10-19(22)20(16)24)21(27)29-18(11-23)13-28-14(2)26;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h9-10,17-18H,3-8,11-13,24H2,1-2H3;3-10H,1-2H3.
What are the key properties of (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 789.60 g/mol, XLogP of 8.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 70548820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).