[8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate

C35H33ClN6O4S — CID 123840503

About [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate

[8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate (PubChem CID 123840503) has the molecular formula C35H33ClN6O4S and a molecular weight of 669.21 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate
• PubChem CID: 123840503
• Molecular Formula: C35H33ClN6O4S
• Molecular Weight: 669.21 g/mol
• Exact Mass: 668.20
• IUPAC Name: [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate
• SMILES: CC1=CSC2C(OC(=O)N3CCNCC3)=CC3=C(C(CCl)CN3C(=O)c3cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C12
• InChI: InChI=1S/C35H33ClN6O4S/c1-19-18-47-32-29(46-35(45)41-10-8-37-9-11-41)15-28-31(30(19)32)22(16-36)17-42(28)34(44)27-14-21-12-23(6-7-25(21)40-27)38-33(43)26-13-20-4-2-3-5-24(20)39-26/h2-7,12-15,18,22,30,32,37,39-40H,8-11,16-17H2,1H3,(H,38,43)
• InChIKey: YJWFDNURQOWUJO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 122.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.21
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate?

The IUPAC name of [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate (CID 123840503) is [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate.

What is the SMILES notation for [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate?

The canonical SMILES for [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate is CC1=CSC2C(OC(=O)N3CCNCC3)=CC3=C(C(CCl)CN3C(=O)c3cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C12.

What is the InChIKey of [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate?

The InChIKey is YJWFDNURQOWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O4S/c1-19-18-47-32-29(46-35(45)41-10-8-37-9-11-41)15-28-31(30(19)32)22(16-36)17-42(28)34(44)27-14-21-12-23(6-7-25(21)40-27)38-33(43)26-13-20-4-2-3-5-24(20)39-26/h2-7,12-15,18,22,30,32,37,39-40H,8-11,16-17H2,1H3,(H,38,43).

What are the key properties of [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate?

[8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate has a molecular weight of 669.21 g/mol, XLogP of 6.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate is sourced from PubChem (CID 123840503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).