ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

C43H55Cl2FN4O5 — CID 167169550

IUPACethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(/C(CCCCCNC(=O)OC(C)(C)C)=C(\CC)N(C)N)c2n1C/C=C\CCl
InChIInChI=1S/C43H55Cl2FN4O5/c1-7-36(49(6)47)34(17-10-9-12-25-48-42(52)55-43(3,4)5)38-35(45)23-22-33-32(40(41(51)53-8-2)50(39(33)38)26-13-11-24-44)18-15-27-54-37-19-14-16-29-28-30(46)20-21-31(29)37/h11,13-14,16,19-23,28H,7-10,12,15,17-18,24-27,47H2,1-6H3,(H,48,52)/b13-11-,36-34+
InChIKeyAJKQAOVIKRAGKY-RIARHCJESA-N
MW797.84 g/mol
LogP10.58
Rot. Bonds19

About ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (PubChem CID 167169550) has the molecular formula C43H55Cl2FN4O5 and a molecular weight of 797.84 g/mol. Its IUPAC name is ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
PubChem CID167169550
Molecular FormulaC43H55Cl2FN4O5
Molecular Weight797.84 g/mol
Exact Mass796.35
IUPAC Nameethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(/C(CCCCCNC(=O)OC(C)(C)C)=C(\CC)N(C)N)c2n1C/C=C\CCl
InChIInChI=1S/C43H55Cl2FN4O5/c1-7-36(49(6)47)34(17-10-9-12-25-48-42(52)55-43(3,4)5)38-35(45)23-22-33-32(40(41(51)53-8-2)50(39(33)38)26-13-11-24-44)18-15-27-54-37-19-14-16-29-28-30(46)20-21-31(29)37/h11,13-14,16,19-23,28H,7-10,12,15,17-18,24-27,47H2,1-6H3,(H,48,52)/b13-11-,36-34+
InChIKeyAJKQAOVIKRAGKY-RIARHCJESA-N
XLogP10.58
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate with MolForge

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Related Compounds

ethyl 7-[(E)-3-[amino(methyl)amino]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]pent-2-en-2-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 167169533
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
CID 166008059
tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
CID 167232656
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152316
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166152225
ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591230
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591087
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171108091
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591138

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The IUPAC name of ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (CID 167169550) is ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The canonical SMILES for ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(/C(CCCCCNC(=O)OC(C)(C)C)=C(\CC)N(C)N)c2n1C/C=C\CCl.
What is the InChIKey of ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The InChIKey is AJKQAOVIKRAGKY-RIARHCJESA-N. The full InChI is InChI=1S/C43H55Cl2FN4O5/c1-7-36(49(6)47)34(17-10-9-12-25-48-42(52)55-43(3,4)5)38-35(45)23-22-33-32(40(41(51)53-8-2)50(39(33)38)26-13-11-24-44)18-15-27-54-37-19-14-16-29-28-30(46)20-21-31(29)37/h11,13-14,16,19-23,28H,7-10,12,15,17-18,24-27,47H2,1-6H3,(H,48,52)/b13-11-,36-34+.
What are the key properties of ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate has a molecular weight of 797.84 g/mol, XLogP of 10.58, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is sourced from PubChem (CID 167169550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).