[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

C27H27NO4 — CID 130274454

IUPAC[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc(C)c3C)c(OC(=O)O)[nH]c12
InChIInChI=1S/C27H27NO4/c1-17-10-6-15-24(19(17)3)31-16-8-14-23-22-13-7-12-21(20-11-5-4-9-18(20)2)25(22)28-26(23)32-27(29)30/h4-7,9-13,15,28H,8,14,16H2,1-3H3,(H,29,30)
InChIKeyUBSDYBFBQZXDEI-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.83
Rot. Bonds7

About [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274454) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130274454
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc(C)c3C)c(OC(=O)O)[nH]c12
InChIInChI=1S/C27H27NO4/c1-17-10-6-15-24(19(17)3)31-16-8-14-23-22-13-7-12-21(20-11-5-4-9-18(20)2)25(22)28-26(23)32-27(29)30/h4-7,9-13,15,28H,8,14,16H2,1-3H3,(H,29,30)
InChIKeyUBSDYBFBQZXDEI-UHFFFAOYSA-N
XLogP6.83
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275559
[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275664
[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275679
[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274445
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275595
4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid
CID 130275274
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273988
3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
CID 68936192
[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275525
(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid
CID 130274020
[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273936
[7-(5-carbamoyl-1,2-dimethyl-6-oxo-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273930

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274454) is [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3cccc(C)c3C)c(OC(=O)O)[nH]c12.
What is the InChIKey of [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is UBSDYBFBQZXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-17-10-6-15-24(19(17)3)31-16-8-14-23-22-13-7-12-21(20-11-5-4-9-18(20)2)25(22)28-26(23)32-27(29)30/h4-7,9-13,15,28H,8,14,16H2,1-3H3,(H,29,30).
What are the key properties of [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 429.52 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).