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

C40H44ClN3O12 — CID 44581025

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H44ClN3O12/c1-20(41)28-19-44(38(48)30-17-24-16-25(12-13-29(24)42-30)51-15-14-43(5)6)31-18-32(26-10-8-9-11-27(26)33(28)31)55-40-37(54-23(4)47)35(53-22(3)46)34(52-21(2)45)36(56-40)39(49)50-7/h8-13,16-18,20,28,34-37,40,42H,14-15,19H2,1-7H3/t20-,28+,34+,35+,36+,37-,40+/m1/s1
InChIKeyAGDNEYSNKABNAX-XGORHDDOSA-N
MW794.25 g/mol
LogP4.70
Rot. Bonds12

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 44581025) has the molecular formula C40H44ClN3O12 and a molecular weight of 794.25 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
PubChem CID44581025
Molecular FormulaC40H44ClN3O12
Molecular Weight794.25 g/mol
Exact Mass793.26
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H44ClN3O12/c1-20(41)28-19-44(38(48)30-17-24-16-25(12-13-29(24)42-30)51-15-14-43(5)6)31-18-32(26-10-8-9-11-27(26)33(28)31)55-40-37(54-23(4)47)35(53-22(3)46)34(52-21(2)45)36(56-40)39(49)50-7/h8-13,16-18,20,28,34-37,40,42H,14-15,19H2,1-7H3/t20-,28+,34+,35+,36+,37-,40+/m1/s1
InChIKeyAGDNEYSNKABNAX-XGORHDDOSA-N
XLogP4.70
TPSA172.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (CID 44581025) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The InChIKey is AGDNEYSNKABNAX-XGORHDDOSA-N. The full InChI is InChI=1S/C40H44ClN3O12/c1-20(41)28-19-44(38(48)30-17-24-16-25(12-13-29(24)42-30)51-15-14-43(5)6)31-18-32(26-10-8-9-11-27(26)33(28)31)55-40-37(54-23(4)47)35(53-22(3)46)34(52-21(2)45)36(56-40)39(49)50-7/h8-13,16-18,20,28,34-37,40,42H,14-15,19H2,1-7H3/t20-,28+,34+,35+,36+,37-,40+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 794.25 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 44581025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).