methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

C35H34ClN3O11 — CID 146030923

IUPACmethyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(N)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H34ClN3O11/c1-16(40)46-29-30(47-17(2)41)32(48-18(3)42)35(50-31(29)34(44)45-4)49-27-13-26-28(23-8-6-5-7-22(23)27)20(14-36)15-39(26)33(43)25-12-19-11-21(37)9-10-24(19)38-25/h5-13,20,29-32,35,38H,14-15,37H2,1-4H3/t20-,29-,30+,31+,32+,35+/m1/s1
InChIKeyVVFBQNVSSKCFQA-CSEKBXQMSA-N
MW708.12 g/mol
LogP3.96
Rot. Bonds8

About methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 146030923) has the molecular formula C35H34ClN3O11 and a molecular weight of 708.12 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
PubChem CID146030923
Molecular FormulaC35H34ClN3O11
Molecular Weight708.12 g/mol
Exact Mass707.19
IUPAC Namemethyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(N)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H34ClN3O11/c1-16(40)46-29-30(47-17(2)41)32(48-18(3)42)35(50-31(29)34(44)45-4)49-27-13-26-28(23-8-6-5-7-22(23)27)20(14-36)15-39(26)33(43)25-12-19-11-21(37)9-10-24(19)38-25/h5-13,20,29-32,35,38H,14-15,37H2,1-4H3/t20-,29-,30+,31+,32+,35+/m1/s1
InChIKeyVVFBQNVSSKCFQA-CSEKBXQMSA-N
XLogP3.96
TPSA185.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.12
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (CID 146030923) is methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(N)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The InChIKey is VVFBQNVSSKCFQA-CSEKBXQMSA-N. The full InChI is InChI=1S/C35H34ClN3O11/c1-16(40)46-29-30(47-17(2)41)32(48-18(3)42)35(50-31(29)34(44)45-4)49-27-13-26-28(23-8-6-5-7-22(23)27)20(14-36)15-39(26)33(43)25-12-19-11-21(37)9-10-24(19)38-25/h5-13,20,29-32,35,38H,14-15,37H2,1-4H3/t20-,29-,30+,31+,32+,35+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 708.12 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-3-(5-amino-1H-indole-2-carbonyl)-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 146030923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).