N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide

C41H42ClN9O6S — CID 140778813

About N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide

N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide (PubChem CID 140778813) has the molecular formula C41H42ClN9O6S and a molecular weight of 824.36 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide
• PubChem CID: 140778813
• Molecular Formula: C41H42ClN9O6S
• Molecular Weight: 824.36 g/mol
• Exact Mass: 823.27
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide
• SMILES: Cc1csc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(N)=O)n(C)c3)n(C)c2)n1C
• InChI: InChI=1S/C41H42ClN9O6S/c1-23-22-58-37-32(57-21-24-8-6-5-7-9-24)16-29-36(35(23)37)25(17-42)18-51(29)41(56)47-34-11-10-28(50(34)4)39(54)45-27-15-31(49(3)20-27)40(55)46-26-14-30(48(2)19-26)38(53)44-13-12-33(43)52/h5-11,14-16,19-20,22,25H,12-13,17-18,21H2,1-4H3,(H2,43,52)(H,44,53)(H,45,54)(H,46,55)(H,47,56)
• InChIKey: GGGHBLMHSSEKIR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 186.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.36
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide (CID 140778813) is N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide.

What is the SMILES notation for N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide?

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide is Cc1csc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(N)=O)n(C)c3)n(C)c2)n1C.

What is the InChIKey of N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide?

The InChIKey is GGGHBLMHSSEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN9O6S/c1-23-22-58-37-32(57-21-24-8-6-5-7-9-24)16-29-36(35(23)37)25(17-42)18-51(29)41(56)47-34-11-10-28(50(34)4)39(54)45-27-15-31(49(3)20-27)40(55)46-26-14-30(48(2)19-26)38(53)44-13-12-33(43)52/h5-11,14-16,19-20,22,25H,12-13,17-18,21H2,1-4H3,(H2,43,52)(H,44,53)(H,45,54)(H,46,55)(H,47,56).

What are the key properties of N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide?

N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide has a molecular weight of 824.36 g/mol, XLogP of 6.29, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-2-yl]-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxamide is sourced from PubChem (CID 140778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).