(E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one

C91H77Cl3N8O10 — CID 157157090

About (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one

(E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one (PubChem CID 157157090) has the molecular formula C91H77Cl3N8O10 and a molecular weight of 1549.02 g/mol. Its IUPAC name is (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
• PubChem CID: 157157090
• Molecular Formula: C91H77Cl3N8O10
• Molecular Weight: 1549.02 g/mol
• Exact Mass: 1546.48
• IUPAC Name: (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
• SMILES: COc1cnc2[nH]c(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O)c3cccc(C)c43)cc2c1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(CC(=O)c3ccc(N)cc3)ccc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(CC(=O)c3ccc(O)cc3)ccc2[nH]1
• InChI: InChI=1S/C33H28ClN3O3.C33H27ClN2O4.C25H22ClN3O3/c1-19-3-2-4-26-30(39)16-28-33(32(19)26)23(17-34)18-37(28)31(40)12-10-25-15-22-13-20(5-11-27(22)36-25)14-29(38)21-6-8-24(35)9-7-21;1-19-3-2-4-26-30(39)16-28-33(32(19)26)23(17-34)18-36(28)31(40)12-8-24-15-22-13-20(5-11-27(22)35-24)14-29(38)21-6-9-25(37)10-7-21;1-14-4-3-5-19-21(30)10-20-24(23(14)19)16(11-26)13-29(20)22(31)7-6-17-8-15-9-18(32-2)12-27-25(15)28-17/h2-13,15-16,23,36,39H,14,17-18,35H2,1H3;2-13,15-16,23,35,37,39H,14,17-18H2,1H3;3-10,12,16,30H,11,13H2,1-2H3,(H,27,28)/b12-10+;12-8+;7-6+/t2*23-;16-/m111/s1
• InChIKey: ALYABTWNKSMJJJ-KCZNDWOLSA-N
• XLogP: 18.69
• TPSA: 271.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1549.02
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one (CID 157157090) is (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one is COc1cnc2[nH]c(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O)c3cccc(C)c43)cc2c1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(CC(=O)c3ccc(N)cc3)ccc2[nH]1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(CC(=O)c3ccc(O)cc3)ccc2[nH]1.

What is the InChIKey of (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one?

The InChIKey is ALYABTWNKSMJJJ-KCZNDWOLSA-N. The full InChI is InChI=1S/C33H28ClN3O3.C33H27ClN2O4.C25H22ClN3O3/c1-19-3-2-4-26-30(39)16-28-33(32(19)26)23(17-34)18-37(28)31(40)12-10-25-15-22-13-20(5-11-27(22)36-25)14-29(38)21-6-8-24(35)9-7-21;1-19-3-2-4-26-30(39)16-28-33(32(19)26)23(17-34)18-36(28)31(40)12-8-24-15-22-13-20(5-11-27(22)35-24)14-29(38)21-6-9-25(37)10-7-21;1-14-4-3-5-19-21(30)10-20-24(23(14)19)16(11-26)13-29(20)22(31)7-6-17-8-15-9-18(32-2)12-27-25(15)28-17/h2-13,15-16,23,36,39H,14,17-18,35H2,1H3;2-13,15-16,23,35,37,39H,14,17-18H2,1H3;3-10,12,16,30H,11,13H2,1-2H3,(H,27,28)/b12-10+;12-8+;7-6+/t2*23-;16-/m111/s1.

What are the key properties of (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one?

(E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one has a molecular weight of 1549.02 g/mol, XLogP of 18.69, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 157157090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).