3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine

C42H39N5O — CID 126544035

About 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine

3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine (PubChem CID 126544035) has the molecular formula C42H39N5O and a molecular weight of 629.81 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine
• PubChem CID: 126544035
• Molecular Formula: C42H39N5O
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.32
• IUPAC Name: 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine
• SMILES: CC1(C)c2ccccc2NC1c1c[nH]c2cnc(N3c4ccccc4C(C)(C)C3c3c[nH]c4cc(OCc5ccccc5)ccc34)cc12
• InChI: InChI=1S/C42H39N5O/c1-41(2)32-14-8-10-16-34(32)46-39(41)30-22-44-36-24-45-38(21-29(30)36)47-37-17-11-9-15-33(37)42(3,4)40(47)31-23-43-35-20-27(18-19-28(31)35)48-25-26-12-6-5-7-13-26/h5-24,39-40,43-44,46H,25H2,1-4H3
• InChIKey: BNZHWTCWEKAAHS-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 68.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine?

The IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine (CID 126544035) is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine?

The canonical SMILES for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine is CC1(C)c2ccccc2NC1c1c[nH]c2cnc(N3c4ccccc4C(C)(C)C3c3c[nH]c4cc(OCc5ccccc5)ccc34)cc12.

What is the InChIKey of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine?

The InChIKey is BNZHWTCWEKAAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O/c1-41(2)32-14-8-10-16-34(32)46-39(41)30-22-44-36-24-45-38(21-29(30)36)47-37-17-11-9-15-33(37)42(3,4)40(47)31-23-43-35-20-27(18-19-28(31)35)48-25-26-12-6-5-7-13-26/h5-24,39-40,43-44,46H,25H2,1-4H3.

What are the key properties of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine?

3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 629.81 g/mol, XLogP of 10.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-[3,3-dimethyl-2-(6-phenylmethoxy-1H-indol-3-yl)-2H-indol-1-yl]-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 126544035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).