N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid

C29H27N3O8S — CID 87901961

IUPACN-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid
SMILESCOc1cccc2sc(-c3ccnc(C)c3C[C@@H](O)COc3cccc4[nH]c(NC=O)cc34)cc12.O=C(O)C(=O)O
InChIInChI=1S/C27H25N3O4S.C2H2O4/c1-16-19(18(9-10-28-16)26-12-21-23(33-2)6-4-8-25(21)35-26)11-17(32)14-34-24-7-3-5-22-20(24)13-27(30-22)29-15-31;3-1(4)2(5)6/h3-10,12-13,15,17,30,32H,11,14H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyYUTNPYBSCMTYGN-UNTBIKODSA-N
MW577.62 g/mol
LogP4.47
Rot. Bonds9

About N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid

N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid (PubChem CID 87901961) has the molecular formula C29H27N3O8S and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid
PubChem CID87901961
Molecular FormulaC29H27N3O8S
Molecular Weight577.62 g/mol
Exact Mass577.15
IUPAC NameN-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid
SMILESCOc1cccc2sc(-c3ccnc(C)c3C[C@@H](O)COc3cccc4[nH]c(NC=O)cc34)cc12.O=C(O)C(=O)O
InChIInChI=1S/C27H25N3O4S.C2H2O4/c1-16-19(18(9-10-28-16)26-12-21-23(33-2)6-4-8-25(21)35-26)11-17(32)14-34-24-7-3-5-22-20(24)13-27(30-22)29-15-31;3-1(4)2(5)6/h3-10,12-13,15,17,30,32H,11,14H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyYUTNPYBSCMTYGN-UNTBIKODSA-N
XLogP4.47
TPSA171.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?
The IUPAC name of N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid (CID 87901961) is N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid.
What is the SMILES notation for N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?
The canonical SMILES for N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid is COc1cccc2sc(-c3ccnc(C)c3C[C@@H](O)COc3cccc4[nH]c(NC=O)cc34)cc12.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?
The InChIKey is YUTNPYBSCMTYGN-UNTBIKODSA-N. The full InChI is InChI=1S/C27H25N3O4S.C2H2O4/c1-16-19(18(9-10-28-16)26-12-21-23(33-2)6-4-8-25(21)35-26)11-17(32)14-34-24-7-3-5-22-20(24)13-27(30-22)29-15-31;3-1(4)2(5)6/h3-10,12-13,15,17,30,32H,11,14H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t17-;/m1./s1.
What are the key properties of N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?
N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid has a molecular weight of 577.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-hydroxy-3-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methyl-3-pyridinyl]propoxy]-1H-indol-2-yl]formamide;oxalic acid is sourced from PubChem (CID 87901961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).