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

C35H40ClN5O6 — CID 130286179

IUPACethyl 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
SMILESCCOC(=O)Cc1c(/C=C/Nc2cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Cl)cc3)c2)[nH]c2ccc(OC)nc12
InChIInChI=1S/C35H40ClN5O6/c1-7-46-31(42)21-26-27(38-28-15-16-30(45-6)40-32(26)28)17-18-37-24-10-8-9-22(19-24)20-29(39-34(44)47-35(2,3)4)33(43)41(5)25-13-11-23(36)12-14-25/h8-19,29,37-38H,7,20-21H2,1-6H3,(H,39,44)/b18-17+/t29-/m0/s1
InChIKeySBKRQOIICDNOAR-QVNLTAIFSA-N
MW662.19 g/mol
LogP6.51
Rot. Bonds12

About 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

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 (PubChem CID 130286179) has the molecular formula C35H40ClN5O6 and a molecular weight of 662.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID130286179
Molecular FormulaC35H40ClN5O6
Molecular Weight662.19 g/mol
Exact Mass661.27
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1c(/C=C/Nc2cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Cl)cc3)c2)[nH]c2ccc(OC)nc12
InChIInChI=1S/C35H40ClN5O6/c1-7-46-31(42)21-26-27(38-28-15-16-30(45-6)40-32(26)28)17-18-37-24-10-8-9-22(19-24)20-29(39-34(44)47-35(2,3)4)33(43)41(5)25-13-11-23(36)12-14-25/h8-19,29,37-38H,7,20-21H2,1-6H3,(H,39,44)/b18-17+/t29-/m0/s1
InChIKeySBKRQOIICDNOAR-QVNLTAIFSA-N
XLogP6.51
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
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-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
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-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175205249
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77305552
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1c(/C=C/Nc2cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Cl)cc3)c2)[nH]c2ccc(OC)nc12.
What is the InChIKey of 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?
The InChIKey is SBKRQOIICDNOAR-QVNLTAIFSA-N. The full InChI is InChI=1S/C35H40ClN5O6/c1-7-46-31(42)21-26-27(38-28-15-16-30(45-6)40-32(26)28)17-18-37-24-10-8-9-22(19-24)20-29(39-34(44)47-35(2,3)4)33(43)41(5)25-13-11-23(36)12-14-25/h8-19,29,37-38H,7,20-21H2,1-6H3,(H,39,44)/b18-17+/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.19 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130286179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).