2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide

C39H46ClN9O2S — CID 123333527

About 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide

2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 123333527) has the molecular formula C39H46ClN9O2S and a molecular weight of 740.38 g/mol. Its IUPAC name is 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 123333527
• Molecular Formula: C39H46ClN9O2S
• Molecular Weight: 740.38 g/mol
• Exact Mass: 739.32
• IUPAC Name: 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: CCCN(CNC(C)(C)C)Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(Cl)s3)OC3=C2CCC(c2cnc(C4CCCN4C(N)=O)[nH]2)=C3)[nH]1
• InChI: InChI=1S/C39H46ClN9O2S/c1-5-14-47(22-44-39(2,3)4)21-35-42-19-27(45-35)23-9-11-29-25(16-23)17-31-26-10-8-24(18-32(26)51-37(49(29)31)33-12-13-34(40)52-33)28-20-43-36(46-28)30-7-6-15-48(30)38(41)50/h9,11-13,16-20,30,37,44H,5-8,10,14-15,21-22H2,1-4H3,(H2,41,50)(H,42,45)(H,43,46)
• InChIKey: MRFBZUCUCVYZOK-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.38
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide (CID 123333527) is 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide is CCCN(CNC(C)(C)C)Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(Cl)s3)OC3=C2CCC(c2cnc(C4CCCN4C(N)=O)[nH]2)=C3)[nH]1.

What is the InChIKey of 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is MRFBZUCUCVYZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN9O2S/c1-5-14-47(22-44-39(2,3)4)21-35-42-19-27(45-35)23-9-11-29-25(16-23)17-31-26-10-8-24(18-32(26)51-37(49(29)31)33-12-13-34(40)52-33)28-20-43-36(46-28)30-7-6-15-48(30)38(41)50/h9,11-13,16-20,30,37,44H,5-8,10,14-15,21-22H2,1-4H3,(H2,41,50)(H,42,45)(H,43,46).

What are the key properties of 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 740.38 g/mol, XLogP of 8.41, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[10-[2-[[(tert-butylamino)methyl-propylamino]methyl]-1H-imidazol-5-yl]-6-(5-chlorothiophen-2-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123333527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).