ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate

C35H41N3O6S — CID 123139171

IUPACethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(CSc2cccc(CC(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(OC)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C35H41N3O6S/c1-7-43-32(39)21-28-27-13-8-9-14-29(27)36-31(28)22-45-26-12-10-11-23(19-26)20-30(37-34(41)44-35(2,3)4)33(40)38(5)24-15-17-25(42-6)18-16-24/h8-19,30,36H,7,20-22H2,1-6H3,(H,37,41)
InChIKeyXVZVKZWIBIRDNT-UHFFFAOYSA-N
MW631.80 g/mol
LogP6.67
Rot. Bonds12

About ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate

ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate (PubChem CID 123139171) has the molecular formula C35H41N3O6S and a molecular weight of 631.80 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate
PubChem CID123139171
Molecular FormulaC35H41N3O6S
Molecular Weight631.80 g/mol
Exact Mass631.27
IUPAC Nameethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(CSc2cccc(CC(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(OC)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C35H41N3O6S/c1-7-43-32(39)21-28-27-13-8-9-14-29(27)36-31(28)22-45-26-12-10-11-23(19-26)20-30(37-34(41)44-35(2,3)4)33(40)38(5)24-15-17-25(42-6)18-16-24/h8-19,30,36H,7,20-22H2,1-6H3,(H,37,41)
InChIKeyXVZVKZWIBIRDNT-UHFFFAOYSA-N
XLogP6.67
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate with MolForge

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Related Compounds

2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
CID 90281383
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
ethyl 2-[2-[(E)-2-[3-[(2S)-3-(4-chloro-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]anilino]ethenyl]-5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl]acetate
CID 130286179
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
CID 130286130
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
CID 73058222
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate (CID 123139171) is ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate is CCOC(=O)Cc1c(CSc2cccc(CC(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(OC)cc3)c2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate?
The InChIKey is XVZVKZWIBIRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6S/c1-7-43-32(39)21-28-27-13-8-9-14-29(27)36-31(28)22-45-26-12-10-11-23(19-26)20-30(37-34(41)44-35(2,3)4)33(40)38(5)24-15-17-25(42-6)18-16-24/h8-19,30,36H,7,20-22H2,1-6H3,(H,37,41).
What are the key properties of ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate?
ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate has a molecular weight of 631.80 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfanylmethyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 123139171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).