1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide

C34H37ClN4O6 — CID 144806959

About 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide

1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide (PubChem CID 144806959) has the molecular formula C34H37ClN4O6 and a molecular weight of 633.15 g/mol. Its IUPAC name is 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide
• PubChem CID: 144806959
• Molecular Formula: C34H37ClN4O6
• Molecular Weight: 633.15 g/mol
• Exact Mass: 632.24
• IUPAC Name: 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC=O)CCN(CCOc2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)[nH]c3cc2OC)CC1
• InChI: InChI=1S/C34H37ClN4O6/c1-3-34(33(43)36-20-40)8-10-38(11-9-34)12-13-45-30-15-21-14-26(37-25(21)16-29(30)44-2)32(42)39-19-22(18-35)31-24-7-5-4-6-23(24)28(41)17-27(31)39/h4-7,14-17,20,22,37,41H,3,8-13,18-19H2,1-2H3,(H,36,40,43)/t22-/m1/s1
• InChIKey: TZTKSDRIBKNBGV-JOCHJYFZSA-N
• XLogP: 5.16
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.15
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide (CID 144806959) is 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide is CCC1(C(=O)NC=O)CCN(CCOc2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)[nH]c3cc2OC)CC1.

What is the InChIKey of 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide?

The InChIKey is TZTKSDRIBKNBGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H37ClN4O6/c1-3-34(33(43)36-20-40)8-10-38(11-9-34)12-13-45-30-15-21-14-26(37-25(21)16-29(30)44-2)32(42)39-19-22(18-35)31-24-7-5-4-6-23(24)28(41)17-27(31)39/h4-7,14-17,20,22,37,41H,3,8-13,18-19H2,1-2H3,(H,36,40,43)/t22-/m1/s1.

What are the key properties of 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide?

1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide has a molecular weight of 633.15 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide is sourced from PubChem (CID 144806959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).