1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C30H33BrN8O2 — CID 176811478

About 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 176811478) has the molecular formula C30H33BrN8O2 and a molecular weight of 617.55 g/mol. Its IUPAC name is 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 176811478
• Molecular Formula: C30H33BrN8O2
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.19
• IUPAC Name: 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: CCn1ncc2c1CN(C(=O)c1cc(Br)c3c(c1)cc(C1=CCCN(C(=O)CCn4ccnn4)C1)n3CC1CC1)C2
• InChI: InChI=1S/C30H33BrN8O2/c1-2-39-27-19-36(18-24(27)15-33-39)30(41)23-12-22-14-26(38(16-20-5-6-20)29(22)25(31)13-23)21-4-3-9-35(17-21)28(40)7-10-37-11-8-32-34-37/h4,8,11-15,20H,2-3,5-7,9-10,16-19H2,1H3
• InChIKey: XNJAFAFUGDKUBZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 94.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 176811478) is 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCn1ncc2c1CN(C(=O)c1cc(Br)c3c(c1)cc(C1=CCCN(C(=O)CCn4ccnn4)C1)n3CC1CC1)C2.

What is the InChIKey of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is XNJAFAFUGDKUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN8O2/c1-2-39-27-19-36(18-24(27)15-33-39)30(41)23-12-22-14-26(38(16-20-5-6-20)29(22)25(31)13-23)21-4-3-9-35(17-21)28(40)7-10-37-11-8-32-34-37/h4,8,11-15,20H,2-3,5-7,9-10,16-19H2,1H3.

What are the key properties of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 617.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 176811478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).