(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

C25H22ClN3O3 — CID 46240716

About (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)-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 46240716) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (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)-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: 46240716
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: (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
• InChI: InChI=1S/C25H22ClN3O3/c1-14-4-3-5-19-21(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/h3-10,12,16,30H,11,13H2,1-2H3,(H,27,28)/b7-6+/t16-/m1/s1
• InChIKey: OPRNXLBYWACXOA-FYCOFBDGSA-N
• XLogP: 5.12
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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)-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 46240716) is (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)-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)-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.

What is the InChIKey of (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 OPRNXLBYWACXOA-FYCOFBDGSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-14-4-3-5-19-21(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/h3-10,12,16,30H,11,13H2,1-2H3,(H,27,28)/b7-6+/t16-/m1/s1.

What are the key properties of (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)-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 447.92 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 46240716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).