4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C31H26ClN5O3 — CID 46240717

About 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 46240717) has the molecular formula C31H26ClN5O3 and a molecular weight of 552.03 g/mol. Its IUPAC name is 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 46240717
• Molecular Formula: C31H26ClN5O3
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(NC(=O)c3ccc(N)cc3)cnc2[nH]1
• InChI: InChI=1S/C31H26ClN5O3/c1-17-3-2-4-24-26(38)13-25-29(28(17)24)20(14-32)16-37(25)27(39)10-9-22-11-19-12-23(15-34-30(19)35-22)36-31(40)18-5-7-21(33)8-6-18/h2-13,15,20,38H,14,16,33H2,1H3,(H,34,35)(H,36,40)/b10-9+/t20-/m1/s1
• InChIKey: WETFDCPIHCADOX-SQUSKLHYSA-N
• XLogP: 5.95
• TPSA: 124.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 46240717) is 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc2cc(NC(=O)c3ccc(N)cc3)cnc2[nH]1.

What is the InChIKey of 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is WETFDCPIHCADOX-SQUSKLHYSA-N. The full InChI is InChI=1S/C31H26ClN5O3/c1-17-3-2-4-24-26(38)13-25-29(28(17)24)20(14-32)16-37(25)27(39)10-9-22-11-19-12-23(15-34-30(19)35-22)36-31(40)18-5-7-21(33)8-6-18/h2-13,15,20,38H,14,16,33H2,1H3,(H,34,35)(H,36,40)/b10-9+/t20-/m1/s1.

What are the key properties of 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 552.03 g/mol, XLogP of 5.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 46240717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).