4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid

C35H48N6O15 — CID 142403287

IUPAC4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
SMILESO=C(CCC(=O)NCCOCCOCCOCCOc1cccc2[nH]c(C(=O)O)cc12)NCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C35H48N6O15/c42-33(37-9-12-51-15-18-53-17-14-50-11-8-36-29-5-4-26(40(46)47)24-31(29)41(48)49)6-7-34(43)38-10-13-52-16-19-54-20-21-55-22-23-56-32-3-1-2-28-27(32)25-30(39-28)35(44)45/h1-5,24-25,36,39H,6-23H2,(H,37,42)(H,38,43)(H,44,45)
InChIKeyUBKFKSNBPOMWKP-UHFFFAOYSA-N
MW792.80 g/mol
LogP2.29
Rot. Bonds32

About 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid

4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid (PubChem CID 142403287) has the molecular formula C35H48N6O15 and a molecular weight of 792.80 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
PubChem CID142403287
Molecular FormulaC35H48N6O15
Molecular Weight792.80 g/mol
Exact Mass792.32
IUPAC Name4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
SMILESO=C(CCC(=O)NCCOCCOCCOCCOc1cccc2[nH]c(C(=O)O)cc12)NCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C35H48N6O15/c42-33(37-9-12-51-15-18-53-17-14-50-11-8-36-29-5-4-26(40(46)47)24-31(29)41(48)49)6-7-34(43)38-10-13-52-16-19-54-20-21-55-22-23-56-32-3-1-2-28-27(32)25-30(39-28)35(44)45/h1-5,24-25,36,39H,6-23H2,(H,37,42)(H,38,43)(H,44,45)
InChIKeyUBKFKSNBPOMWKP-UHFFFAOYSA-N
XLogP2.29
TPSA274.21 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid (CID 142403287) is 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid is O=C(CCC(=O)NCCOCCOCCOCCOc1cccc2[nH]c(C(=O)O)cc12)NCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid?
The InChIKey is UBKFKSNBPOMWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O15/c42-33(37-9-12-51-15-18-53-17-14-50-11-8-36-29-5-4-26(40(46)47)24-31(29)41(48)49)6-7-34(43)38-10-13-52-16-19-54-20-21-55-22-23-56-32-3-1-2-28-27(32)25-30(39-28)35(44)45/h1-5,24-25,36,39H,6-23H2,(H,37,42)(H,38,43)(H,44,45).
What are the key properties of 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid?
4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid has a molecular weight of 792.80 g/mol, XLogP of 2.29, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 142403287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).