N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide

C30H22ClN3O4S — CID 10053422

About N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide

N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10053422) has the molecular formula C30H22ClN3O4S and a molecular weight of 556.04 g/mol. Its IUPAC name is N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 10053422
• Molecular Formula: C30H22ClN3O4S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.10
• IUPAC Name: N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1coc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4s3)ccc2[nH]1
• InChI: InChI=1S/C30H22ClN3O4S/c1-15-14-38-28-23(35)11-22-27(26(15)28)18(12-31)13-34(22)30(37)21-9-17-8-19(6-7-20(17)33-21)32-29(36)25-10-16-4-2-3-5-24(16)39-25/h2-11,14,18,33,35H,12-13H2,1H3,(H,32,36)/t18-/m1/s1
• InChIKey: LMVPFQJEECCLHM-GOSISDBHSA-N
• XLogP: 7.38
• TPSA: 98.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide (CID 10053422) is N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide is Cc1coc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4s3)ccc2[nH]1.

What is the InChIKey of N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is LMVPFQJEECCLHM-GOSISDBHSA-N. The full InChI is InChI=1S/C30H22ClN3O4S/c1-15-14-38-28-23(35)11-22-27(26(15)28)18(12-31)13-34(22)30(37)21-9-17-8-19(6-7-20(17)33-21)32-29(36)25-10-16-4-2-3-5-24(16)39-25/h2-11,14,18,33,35H,12-13H2,1H3,(H,32,36)/t18-/m1/s1.

What are the key properties of N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide?

N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.04 g/mol, XLogP of 7.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10053422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).