Skip to content

3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C39H41N7O — CID 123546678

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)CC1CCC(c2ncc(-c3ccc4c(c3)OC(c3ccccc3)n3c-4cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)N1
InChIInChI=1S/C39H41N7O/c1-23(2)17-28-12-14-31(43-28)38-42-22-33(45-38)26-10-13-29-35-19-27-18-25(32-21-41-37(44-32)30-9-6-16-40-30)11-15-34(27)46(35)39(47-36(29)20-26)24-7-4-3-5-8-24/h3-5,7-8,10-11,13,15,18-23,28,30-31,39-40,43H,6,9,12,14,16-17H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyAIMRZMYMSLDVKE-UHFFFAOYSA-N
MW623.81 g/mol
LogP8.29
Rot. Bonds7

About 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 123546678) has the molecular formula C39H41N7O and a molecular weight of 623.81 g/mol. Its IUPAC name is 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID123546678
Molecular FormulaC39H41N7O
Molecular Weight623.81 g/mol
Exact Mass623.34
IUPAC Name3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)CC1CCC(c2ncc(-c3ccc4c(c3)OC(c3ccccc3)n3c-4cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)N1
InChIInChI=1S/C39H41N7O/c1-23(2)17-28-12-14-31(43-28)38-42-22-33(45-38)26-10-13-29-35-19-27-18-25(32-21-41-37(44-32)30-9-6-16-40-30)11-15-34(27)46(35)39(47-36(29)20-26)24-7-4-3-5-8-24/h3-5,7-8,10-11,13,15,18-23,28,30-31,39-40,43H,6,9,12,14,16-17H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyAIMRZMYMSLDVKE-UHFFFAOYSA-N
XLogP8.29
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 123546678) is 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC(C)CC1CCC(c2ncc(-c3ccc4c(c3)OC(c3ccccc3)n3c-4cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)N1.
What is the InChIKey of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is AIMRZMYMSLDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O/c1-23(2)17-28-12-14-31(43-28)38-42-22-33(45-38)26-10-13-29-35-19-27-18-25(32-21-41-37(44-32)30-9-6-16-40-30)11-15-34(27)46(35)39(47-36(29)20-26)24-7-4-3-5-8-24/h3-5,7-8,10-11,13,15,18-23,28,30-31,39-40,43H,6,9,12,14,16-17H2,1-2H3,(H,41,44)(H,42,45).
What are the key properties of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 623.81 g/mol, XLogP of 8.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 123546678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.