benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C136H132N8O21 — CID 163953799

IUPACbenzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESC/C(=C\c1cn(C(=O)OCc2ccccc2)c2cc(C)ccc12)C(=O)OCc1ccccc1.COC(=O)/C(=C/c1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.Cc1ccc2c(C=O)cn(C)c2c1.Cc1ccc2c(C[C@H](C)C(=O)O)c[nH]c2c1.Cc1ccc2c(C[C@H](C)C(=O)OCc3ccccc3)cn(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C28H28N2O5.C28H26N2O5.C28H27NO4.C28H25NO4.C13H15NO2.C11H11NO/c2*1-30-17-22(24-14-13-23(16-26(24)30)34-18-20-9-5-3-6-10-20)15-25(27(31)33-2)29-28(32)35-19-21-11-7-4-8-12-21;2*1-20-13-14-25-24(16-21(2)27(30)32-18-22-9-5-3-6-10-22)17-29(26(25)15-20)28(31)33-19-23-11-7-4-8-12-23;1-8-3-4-11-10(6-9(2)13(15)16)7-14-12(11)5-8;1-8-3-4-10-9(7-13)6-12(2)11(10)5-8/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,29,32);3-17H,18-19H2,1-2H3,(H,29,32);3-15,17,21H,16,18-19H2,1-2H3;3-17H,18-19H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);3-7H,1-2H3/b;25-15-;;21-16+;;/t25-;;21-;;9-;/m0.0.0./s1
InChIKeySBPWYWLAJMIJOI-QTCPWCIVSA-N
MW2214.59 g/mol
LogP27.34
Rot. Bonds34

About benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 163953799) has the molecular formula C136H132N8O21 and a molecular weight of 2214.59 g/mol. Its IUPAC name is benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID163953799
Molecular FormulaC136H132N8O21
Molecular Weight2214.59 g/mol
Exact Mass2212.95
IUPAC Namebenzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESC/C(=C\c1cn(C(=O)OCc2ccccc2)c2cc(C)ccc12)C(=O)OCc1ccccc1.COC(=O)/C(=C/c1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.Cc1ccc2c(C=O)cn(C)c2c1.Cc1ccc2c(C[C@H](C)C(=O)O)c[nH]c2c1.Cc1ccc2c(C[C@H](C)C(=O)OCc3ccccc3)cn(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C28H28N2O5.C28H26N2O5.C28H27NO4.C28H25NO4.C13H15NO2.C11H11NO/c2*1-30-17-22(24-14-13-23(16-26(24)30)34-18-20-9-5-3-6-10-20)15-25(27(31)33-2)29-28(32)35-19-21-11-7-4-8-12-21;2*1-20-13-14-25-24(16-21(2)27(30)32-18-22-9-5-3-6-10-22)17-29(26(25)15-20)28(31)33-19-23-11-7-4-8-12-23;1-8-3-4-11-10(6-9(2)13(15)16)7-14-12(11)5-8;1-8-3-4-10-9(7-13)6-12(2)11(10)5-8/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,29,32);3-17H,18-19H2,1-2H3,(H,29,32);3-15,17,21H,16,18-19H2,1-2H3;3-17H,18-19H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);3-7H,1-2H3/b;25-15-;;21-16+;;/t25-;;21-;;9-;/m0.0.0./s1
InChIKeySBPWYWLAJMIJOI-QTCPWCIVSA-N
XLogP27.34
TPSA347.73 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002214.59
LogP ≤ 527.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 163953799) is benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is C/C(=C\c1cn(C(=O)OCc2ccccc2)c2cc(C)ccc12)C(=O)OCc1ccccc1.COC(=O)/C(=C/c1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.Cc1ccc2c(C=O)cn(C)c2c1.Cc1ccc2c(C[C@H](C)C(=O)O)c[nH]c2c1.Cc1ccc2c(C[C@H](C)C(=O)OCc3ccccc3)cn(C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is SBPWYWLAJMIJOI-QTCPWCIVSA-N. The full InChI is InChI=1S/C28H28N2O5.C28H26N2O5.C28H27NO4.C28H25NO4.C13H15NO2.C11H11NO/c2*1-30-17-22(24-14-13-23(16-26(24)30)34-18-20-9-5-3-6-10-20)15-25(27(31)33-2)29-28(32)35-19-21-11-7-4-8-12-21;2*1-20-13-14-25-24(16-21(2)27(30)32-18-22-9-5-3-6-10-22)17-29(26(25)15-20)28(31)33-19-23-11-7-4-8-12-23;1-8-3-4-11-10(6-9(2)13(15)16)7-14-12(11)5-8;1-8-3-4-10-9(7-13)6-12(2)11(10)5-8/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,29,32);3-17H,18-19H2,1-2H3,(H,29,32);3-15,17,21H,16,18-19H2,1-2H3;3-17H,18-19H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16);3-7H,1-2H3/b;25-15-;;21-16+;;/t25-;;21-;;9-;/m0.0.0./s1.
What are the key properties of benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 2214.59 g/mol, XLogP of 27.34, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-3-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate;benzyl 6-methyl-3-[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate;1,6-dimethylindole-3-carbaldehyde;(2S)-2-methyl-3-(6-methyl-1H-indol-3-yl)propanoic acid;methyl (2S)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate;methyl (Z)-3-(1-methyl-6-phenylmethoxyindol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 163953799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).