1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride

C26H29ClN2O3 — CID 175730080

IUPAC1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
SMILESCNCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21.Cl
InChIInChI=1S/C26H28N2O3.ClH/c1-27-16-8-17-28-23-14-5-4-12-21(23)22(25(28)26(29)30)13-7-18-31-24-15-6-10-19-9-2-3-11-20(19)24;/h2-6,9-12,14-15,27H,7-8,13,16-18H2,1H3,(H,29,30);1H
InChIKeyAIYHESRVDYVUTP-UHFFFAOYSA-N
MW452.98 g/mol
LogP5.54
Rot. Bonds10

About 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride

1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride (PubChem CID 175730080) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
PubChem CID175730080
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
SMILESCNCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21.Cl
InChIInChI=1S/C26H28N2O3.ClH/c1-27-16-8-17-28-23-14-5-4-12-21(23)22(25(28)26(29)30)13-7-18-31-24-15-6-10-19-9-2-3-11-20(19)24;/h2-6,9-12,14-15,27H,7-8,13,16-18H2,1H3,(H,29,30);1H
InChIKeyAIYHESRVDYVUTP-UHFFFAOYSA-N
XLogP5.54
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
CID 67315494
N-methyl-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
CID 2949357
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 175831683
[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
CID 118340044
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane
CID 167669183
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340034
1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
CID 25099970
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride (CID 175730080) is 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride is CNCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21.Cl.
What is the InChIKey of 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride?
The InChIKey is AIYHESRVDYVUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3.ClH/c1-27-16-8-17-28-23-14-5-4-12-21(23)22(25(28)26(29)30)13-7-18-31-24-15-6-10-19-9-2-3-11-20(19)24;/h2-6,9-12,14-15,27H,7-8,13,16-18H2,1H3,(H,29,30);1H.
What are the key properties of 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride?
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride has a molecular weight of 452.98 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 175730080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).