6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one

C31H31ClN4O4 — CID 138457799

About 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one

6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one (PubChem CID 138457799) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one.

Molecular Properties

• Compound Name: 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one
• PubChem CID: 138457799
• Molecular Formula: C31H31ClN4O4
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.20
• IUPAC Name: 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one
• SMILES: Cc1c[nH]c2c1C1(C)CCN(C(=O)C34CC(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)(C3)C4)C1=CC2=O
• InChI: InChI=1S/C31H31ClN4O4/c1-15-9-33-25-19(37)6-18-23(22(15)25)17(8-32)11-36(18)28(40)31-12-30(13-31,14-31)27(39)35-5-4-29(3)21(35)7-20(38)26-24(29)16(2)10-34-26/h6-7,9-10,17,33-34,37H,4-5,8,11-14H2,1-3H3/t17-,29?,30?,31?/m1/s1
• InChIKey: XKZKUOPSUVIWAZ-PEGODBHBSA-N
• XLogP: 4.93
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one?

The IUPAC name of 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one (CID 138457799) is 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one.

What is the SMILES notation for 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one?

The canonical SMILES for 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one is Cc1c[nH]c2c1C1(C)CCN(C(=O)C34CC(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)(C3)C4)C1=CC2=O.

What is the InChIKey of 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one?

The InChIKey is XKZKUOPSUVIWAZ-PEGODBHBSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-15-9-33-25-19(37)6-18-23(22(15)25)17(8-32)11-36(18)28(40)31-12-30(13-31,14-31)27(39)35-5-4-29(3)21(35)7-20(38)26-24(29)16(2)10-34-26/h6-7,9-10,17,33-34,37H,4-5,8,11-14H2,1-3H3/t17-,29?,30?,31?/m1/s1.

What are the key properties of 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one?

6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one has a molecular weight of 559.07 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,8a-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-one is sourced from PubChem (CID 138457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).