methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate

C33H27N5O9S2 — CID 129214507

IUPACmethyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cncc(CNCc4cn(S(=O)(=O)c5cccnc5)c5cc(C(=O)OC)ccc45)c3)c2c1
InChIInChI=1S/C33H27N5O9S2/c1-46-32(40)22-5-7-28-24(18-37(30(28)11-22)48(42,43)26-4-3-9-34-16-26)15-35-13-21-10-27(17-36-14-21)49(44,45)38-19-25(20-39)29-8-6-23(12-31(29)38)33(41)47-2/h3-12,14,16-20,35H,13,15H2,1-2H3
InChIKeyGEENOKSGMJQUHO-UHFFFAOYSA-N
MW701.74 g/mol
LogP3.54
Rot. Bonds11

About methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate

methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate (PubChem CID 129214507) has the molecular formula C33H27N5O9S2 and a molecular weight of 701.74 g/mol. Its IUPAC name is methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
PubChem CID129214507
Molecular FormulaC33H27N5O9S2
Molecular Weight701.74 g/mol
Exact Mass701.13
IUPAC Namemethyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cncc(CNCc4cn(S(=O)(=O)c5cccnc5)c5cc(C(=O)OC)ccc45)c3)c2c1
InChIInChI=1S/C33H27N5O9S2/c1-46-32(40)22-5-7-28-24(18-37(30(28)11-22)48(42,43)26-4-3-9-34-16-26)15-35-13-21-10-27(17-36-14-21)49(44,45)38-19-25(20-39)29-8-6-23(12-31(29)38)33(41)47-2/h3-12,14,16-20,35H,13,15H2,1-2H3
InChIKeyGEENOKSGMJQUHO-UHFFFAOYSA-N
XLogP3.54
TPSA185.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The IUPAC name of methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate (CID 129214507) is methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate.
What is the SMILES notation for methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The canonical SMILES for methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate is COC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cncc(CNCc4cn(S(=O)(=O)c5cccnc5)c5cc(C(=O)OC)ccc45)c3)c2c1.
What is the InChIKey of methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The InChIKey is GEENOKSGMJQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O9S2/c1-46-32(40)22-5-7-28-24(18-37(30(28)11-22)48(42,43)26-4-3-9-34-16-26)15-35-13-21-10-27(17-36-14-21)49(44,45)38-19-25(20-39)29-8-6-23(12-31(29)38)33(41)47-2/h3-12,14,16-20,35H,13,15H2,1-2H3.
What are the key properties of methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate has a molecular weight of 701.74 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate is sourced from PubChem (CID 129214507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).