2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid

C23H26N2O4 — CID 54024665

IUPAC2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
SMILESCn1c(-c2cccnc2)c(CCCCCCC(C(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-25-20-13-7-6-10-17(20)18(21(25)16-9-8-14-24-15-16)11-4-2-3-5-12-19(22(26)27)23(28)29/h6-10,13-15,19H,2-5,11-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyLBIGCBNVSYZUEN-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.52
Rot. Bonds10

About 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid

2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid (PubChem CID 54024665) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
PubChem CID54024665
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
SMILESCn1c(-c2cccnc2)c(CCCCCCC(C(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-25-20-13-7-6-10-17(20)18(21(25)16-9-8-14-24-15-16)11-4-2-3-5-12-19(22(26)27)23(28)29/h6-10,13-15,19H,2-5,11-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyLBIGCBNVSYZUEN-UHFFFAOYSA-N
XLogP4.52
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-pentyl-2-phenylindole
CID 102287854
6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid
CID 54337531
4-chloro-3-(6-chlorohexyl)-1-methyl-2-pyridin-3-ylindole
CID 56614150
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid
CID 10484889
6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanal
CID 13362113
1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-3-ylindole-3-carboxamide
CID 70107495
1-methyl-3-(2-nitropropyl)-2-phenylindole
CID 178074863
(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1145801
ethyl 5-methoxy-1-methyl-2-phenyl-6-pyridin-3-ylindole-3-carboxylate
CID 71694793
6-(5,6-dichloro-3-methyl-2-pyridin-3-ylindol-1-yl)hexanoic acid
CID 13362099
N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 3909937
dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate
CID 70531318

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid?
The IUPAC name of 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid (CID 54024665) is 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid.
What is the SMILES notation for 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid?
The canonical SMILES for 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid is Cn1c(-c2cccnc2)c(CCCCCCC(C(=O)O)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid?
The InChIKey is LBIGCBNVSYZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-25-20-13-7-6-10-17(20)18(21(25)16-9-8-14-24-15-16)11-4-2-3-5-12-19(22(26)27)23(28)29/h6-10,13-15,19H,2-5,11-12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid?
2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid has a molecular weight of 394.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid is sourced from PubChem (CID 54024665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).