[2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone

C33H26N6O4 — CID 91083302

About [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone

[2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone (PubChem CID 91083302) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone
• PubChem CID: 91083302
• Molecular Formula: C33H26N6O4
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.20
• IUPAC Name: [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone
• SMILES: O=C(C1Cc2c(ccc3[nH]ccc23)N1)n1ccc2c3c(ccc21)NC(C(=O)n1ccc2c4cc(C(O)O)[nH]c4ccc21)C3
• InChI: InChI=1S/C33H26N6O4/c40-31(26-13-19-16-7-10-34-22(16)1-2-23(19)35-26)38-11-8-17-20-14-27(36-24(20)3-5-29(17)38)32(41)39-12-9-18-21-15-28(33(42)43)37-25(21)4-6-30(18)39/h1-12,15,26-27,33-37,42-43H,13-14H2
• InChIKey: RXBXMGNMLAVYFK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
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-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone?

The IUPAC name of [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone (CID 91083302) is [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone.

What is the SMILES notation for [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone?

The canonical SMILES for [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone is O=C(C1Cc2c(ccc3[nH]ccc23)N1)n1ccc2c3c(ccc21)NC(C(=O)n1ccc2c4cc(C(O)O)[nH]c4ccc21)C3.

What is the InChIKey of [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone?

The InChIKey is RXBXMGNMLAVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O4/c40-31(26-13-19-16-7-10-34-22(16)1-2-23(19)35-26)38-11-8-17-20-14-27(36-24(20)3-5-29(17)38)32(41)39-12-9-18-21-15-28(33(42)43)37-25(21)4-6-30(18)39/h1-12,15,26-27,33-37,42-43H,13-14H2.

What are the key properties of [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone?

[2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone has a molecular weight of 570.61 g/mol, XLogP of 4.90, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(dihydroxymethyl)-3H-pyrrolo[3,2-e]indole-6-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indol-6-yl]-(1,2,3,6-tetrahydropyrrolo[3,2-e]indol-2-yl)methanone is sourced from PubChem (CID 91083302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).