[(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate

C34H31Cl2N4O7P — CID 138512374

About [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate

[(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate (PubChem CID 138512374) has the molecular formula C34H31Cl2N4O7P and a molecular weight of 709.52 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
• PubChem CID: 138512374
• Molecular Formula: C34H31Cl2N4O7P
• Molecular Weight: 709.52 g/mol
• Exact Mass: 708.13
• IUPAC Name: [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
• SMILES: Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)C12C3C4C1C1C2C3C41C(=O)N1C[C@@H](CCl)c2c1cc(OP(=O)(O)O)c1[nH]cc(C)c21
• InChI: InChI=1S/C34H31Cl2N4O7P/c1-11-7-37-29-17(41)3-15-21(19(11)29)13(5-35)9-39(15)31(42)33-23-26-24(33)28-25(33)27(23)34(26,28)32(43)40-10-14(6-36)22-16(40)4-18(47-48(44,45)46)30-20(22)12(2)8-38-30/h3-4,7-8,13-14,23-28,37-38,41H,5-6,9-10H2,1-2H3,(H2,44,45,46)/t13-,14-,23?,24?,25?,26?,27?,28?,33?,34?/m1/s1
• InChIKey: JBVAKCCSTTVSNB-PNLQYXCWSA-N
• XLogP: 5.22
• TPSA: 159.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?

The IUPAC name of [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate (CID 138512374) is [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate.

What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?

The canonical SMILES for [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate is Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)C12C3C4C1C1C2C3C41C(=O)N1C[C@@H](CCl)c2c1cc(OP(=O)(O)O)c1[nH]cc(C)c21.

What is the InChIKey of [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?

The InChIKey is JBVAKCCSTTVSNB-PNLQYXCWSA-N. The full InChI is InChI=1S/C34H31Cl2N4O7P/c1-11-7-37-29-17(41)3-15-21(19(11)29)13(5-35)9-39(15)31(42)33-23-26-24(33)28-25(33)27(23)34(26,28)32(43)40-10-14(6-36)22-16(40)4-18(47-48(44,45)46)30-20(22)12(2)8-38-30/h3-4,7-8,13-14,23-28,37-38,41H,5-6,9-10H2,1-2H3,(H2,44,45,46)/t13-,14-,23?,24?,25?,26?,27?,28?,33?,34?/m1/s1.

What are the key properties of [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?

[(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate has a molecular weight of 709.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 138512374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).