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

C44H56Cl2N4O5 — CID 167169533

IUPACethyl 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
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(/C(CC3CCCCN3C(=O)OC(C)(C)C)=C(\CC)N(C)N)c2n1C/C=C\CCl
InChIInChI=1S/C44H56Cl2N4O5/c1-7-37(48(6)47)35(29-31-19-11-13-26-49(31)43(52)55-44(3,4)5)39-36(46)24-23-34-33(41(42(51)53-8-2)50(40(34)39)27-14-12-25-45)21-16-28-54-38-22-15-18-30-17-9-10-20-32(30)38/h9-10,12,14-15,17-18,20,22-24,31H,7-8,11,13,16,19,21,25-29,47H2,1-6H3/b14-12-,37-35+
InChIKeyCNTMZRGDWIALEZ-JWSZVSIGSA-N
MW791.86 g/mol
LogP10.54
Rot. Bonds15

About 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

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 (PubChem CID 167169533) has the molecular formula C44H56Cl2N4O5 and a molecular weight of 791.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID167169533
Molecular FormulaC44H56Cl2N4O5
Molecular Weight791.86 g/mol
Exact Mass790.36
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(/C(CC3CCCCN3C(=O)OC(C)(C)C)=C(\CC)N(C)N)c2n1C/C=C\CCl
InChIInChI=1S/C44H56Cl2N4O5/c1-7-37(48(6)47)35(29-31-19-11-13-26-49(31)43(52)55-44(3,4)5)39-36(46)24-23-34-33(41(42(51)53-8-2)50(40(34)39)27-14-12-25-45)21-16-28-54-38-22-15-18-30-17-9-10-20-32(30)38/h9-10,12,14-15,17-18,20,22-24,31H,7-8,11,13,16,19,21,25-29,47H2,1-6H3/b14-12-,37-35+
InChIKeyCNTMZRGDWIALEZ-JWSZVSIGSA-N
XLogP10.54
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.86
LogP ≤ 510.54
H-Bond Donors ≤ 51
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]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-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 166724711
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
ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate
CID 174022137
ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 150906341
tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane
CID 166155187
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
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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152010
ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 167040419
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(/C(CC3CCCCN3C(=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]-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?
The InChIKey is CNTMZRGDWIALEZ-JWSZVSIGSA-N. The full InChI is InChI=1S/C44H56Cl2N4O5/c1-7-37(48(6)47)35(29-31-19-11-13-26-49(31)43(52)55-44(3,4)5)39-36(46)24-23-34-33(41(42(51)53-8-2)50(40(34)39)27-14-12-25-45)21-16-28-54-38-22-15-18-30-17-9-10-20-32(30)38/h9-10,12,14-15,17-18,20,22-24,31H,7-8,11,13,16,19,21,25-29,47H2,1-6H3/b14-12-,37-35+.
What are the key properties of 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?
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 has a molecular weight of 791.86 g/mol, XLogP of 10.54, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167169533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).