1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C30H34N2O5 — CID 175730233

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C30H34N2O5/c1-30(2,3)37-29(35)31-18-10-19-32-25-16-7-6-14-23(25)24(27(32)28(33)34)15-9-20-36-26-17-8-12-21-11-4-5-13-22(21)26/h4-8,11-14,16-17H,9-10,15,18-20H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCMMHYQKGDAWUFM-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.42
Rot. Bonds10

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 175730233) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID175730233
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C30H34N2O5/c1-30(2,3)37-29(35)31-18-10-19-32-25-16-7-6-14-23(25)24(27(32)28(33)34)15-9-20-36-26-17-8-12-21-11-4-5-13-22(21)26/h4-8,11-14,16-17H,9-10,15,18-20H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCMMHYQKGDAWUFM-UHFFFAOYSA-N
XLogP6.42
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
CID 67315494
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
2,2-dimethyl-N-[3-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]propyl]propanamide
CID 16981462
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
CID 118340044
7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175168250
tert-butyl N-[2-(1-ethylnaphthalen-2-yl)oxyethyl]carbamate
CID 86709756
3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 175831683

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 175730233) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CC(C)(C)OC(=O)NCCCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is CMMHYQKGDAWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-30(2,3)37-29(35)31-18-10-19-32-25-16-7-6-14-23(25)24(27(32)28(33)34)15-9-20-36-26-17-8-12-21-11-4-5-13-22(21)26/h4-8,11-14,16-17H,9-10,15,18-20H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 502.61 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 175730233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).