7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid

C42H39N4O3+ — CID 68942233

IUPAC7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid
SMILESCCc1nccc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(Cc3cc[n+](Cc4ccncc4)cc3)c12
InChIInChI=1S/C42H38N4O3/c1-3-37-39(29(2)16-23-44-37)36-13-7-12-34-35(14-8-26-49-38-15-6-10-32-9-4-5-11-33(32)38)41(42(47)48)46(40(34)36)28-31-19-24-45(25-20-31)27-30-17-21-43-22-18-30/h4-7,9-13,15-25H,3,8,14,26-28H2,1-2H3/p+1
InChIKeyMOISIYHYOMPDEJ-UHFFFAOYSA-O
MW647.80 g/mol
LogP8.22
Rot. Bonds12

About 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid

7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid (PubChem CID 68942233) has the molecular formula C42H39N4O3+ and a molecular weight of 647.80 g/mol. Its IUPAC name is 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid
PubChem CID68942233
Molecular FormulaC42H39N4O3+
Molecular Weight647.80 g/mol
Exact Mass647.30
IUPAC Name7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid
SMILESCCc1nccc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(Cc3cc[n+](Cc4ccncc4)cc3)c12
InChIInChI=1S/C42H38N4O3/c1-3-37-39(29(2)16-23-44-37)36-13-7-12-34-35(14-8-26-49-38-15-6-10-32-9-4-5-11-33(32)38)41(42(47)48)46(40(34)36)28-31-19-24-45(25-20-31)27-30-17-21-43-22-18-30/h4-7,9-13,15-25H,3,8,14,26-28H2,1-2H3/p+1
InChIKeyMOISIYHYOMPDEJ-UHFFFAOYSA-O
XLogP8.22
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-1210477
CID 66575373
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(3-{[4-(4-Acetylpiperazin-1-Yl)phenoxy]methyl}-1,5-Dimethyl-1h-Pyrazol-4-Yl)-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1-[(Pyridin-3-Yl)methyl]-1h-Indole-2-Carboxylic Acid
CID 68938909
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-[5-[[4-(4-Acetylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 118734956
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
7-[1,3-Dimethyl-5-[[4-(4-morpholin-4-ylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 118734960
Ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
CID 11797989
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
3-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889247

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid?
The IUPAC name of 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid (CID 68942233) is 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid is CCc1nccc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(Cc3cc[n+](Cc4ccncc4)cc3)c12.
What is the InChIKey of 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid?
The InChIKey is MOISIYHYOMPDEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H38N4O3/c1-3-37-39(29(2)16-23-44-37)36-13-7-12-34-35(14-8-26-49-38-15-6-10-32-9-4-5-11-33(32)38)41(42(47)48)46(40(34)36)28-31-19-24-45(25-20-31)27-30-17-21-43-22-18-30/h4-7,9-13,15-25H,3,8,14,26-28H2,1-2H3/p+1.
What are the key properties of 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid?
7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid has a molecular weight of 647.80 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 68942233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).