[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C42H47ClN4O14S — CID 162524770

About [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 162524770) has the molecular formula C42H47ClN4O14S and a molecular weight of 899.37 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 162524770
• Molecular Formula: C42H47ClN4O14S
• Molecular Weight: 899.37 g/mol
• Exact Mass: 898.25
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: CNC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OS(=O)(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)c2cc3cc(OCCN(C)C)c(OC)cc3[nH]2)c1
• InChI: InChI=1S/C42H47ClN4O14S/c1-21-7-6-8-25-30(60-62(54,55)61-33-14-22(40(52)44-2)9-10-29(33)58-42-39(51)38(50)37(49)34(20-48)59-42)17-28-36(35(21)25)24(18-43)19-47(28)41(53)27-13-23-15-32(57-12-11-46(3)4)31(56-5)16-26(23)45-27/h6-10,13-17,24,34,37-39,42,45,48-51H,11-12,18-20H2,1-5H3,(H,44,52)/t24-,34-,37+,38+,39-,42-/m1/s1
• InChIKey: VJVDLNVHSFNSSW-NMMAMPMPSA-N
• XLogP: 2.80
• TPSA: 238.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.37
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 162524770) is [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is CNC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OS(=O)(=O)Oc2cc3c(c4c(C)cccc24)[C@H](CCl)CN3C(=O)c2cc3cc(OCCN(C)C)c(OC)cc3[nH]2)c1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is VJVDLNVHSFNSSW-NMMAMPMPSA-N. The full InChI is InChI=1S/C42H47ClN4O14S/c1-21-7-6-8-25-30(60-62(54,55)61-33-14-22(40(52)44-2)9-10-29(33)58-42-39(51)38(50)37(49)34(20-48)59-42)17-28-36(35(21)25)24(18-43)19-47(28)41(53)27-13-23-15-32(57-12-11-46(3)4)31(56-5)16-26(23)45-27/h6-10,13-17,24,34,37-39,42,45,48-51H,11-12,18-20H2,1-5H3,(H,44,52)/t24-,34-,37+,38+,39-,42-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 899.37 g/mol, XLogP of 2.80, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] [5-(methylcarbamoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 162524770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).