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

C34H38ClN3O9 — CID 24857825

IUPACmethyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-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](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H38ClN3O9/c1-17(35)22-16-38(32(42)24-14-18-13-19(9-10-23(18)36-24)45-12-11-37(2)3)25-15-26(20-7-5-6-8-21(20)27(22)25)46-34-30(41)28(39)29(40)31(47-34)33(43)44-4/h5-10,13-15,17,22,28-31,34,36,39-41H,11-12,16H2,1-4H3/t17-,22+,28+,29+,30-,31+,34-/m1/s1
InChIKeyXLYRIOVLEMXAEA-CUCUJIPKSA-N
MW668.14 g/mol
LogP2.99
Rot. Bonds9

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

methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 24857825) has the molecular formula C34H38ClN3O9 and a molecular weight of 668.14 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID24857825
Molecular FormulaC34H38ClN3O9
Molecular Weight668.14 g/mol
Exact Mass667.23
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-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](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H38ClN3O9/c1-17(35)22-16-38(32(42)24-14-18-13-19(9-10-23(18)36-24)45-12-11-37(2)3)25-15-26(20-7-5-6-8-21(20)27(22)25)46-34-30(41)28(39)29(40)31(47-34)33(43)44-4/h5-10,13-15,17,22,28-31,34,36,39-41H,11-12,16H2,1-4H3/t17-,22+,28+,29+,30-,31+,34-/m1/s1
InChIKeyXLYRIOVLEMXAEA-CUCUJIPKSA-N
XLogP2.99
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.14
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 24857825) is methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-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](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is XLYRIOVLEMXAEA-CUCUJIPKSA-N. The full InChI is InChI=1S/C34H38ClN3O9/c1-17(35)22-16-38(32(42)24-14-18-13-19(9-10-23(18)36-24)45-12-11-37(2)3)25-15-26(20-7-5-6-8-21(20)27(22)25)46-34-30(41)28(39)29(40)31(47-34)33(43)44-4/h5-10,13-15,17,22,28-31,34,36,39-41H,11-12,16H2,1-4H3/t17-,22+,28+,29+,30-,31+,34-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 668.14 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 24857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).