[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate

C18H18N2O3 — CID 69375905

IUPAC[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate
SMILESCN(C)C(c1ccccc1)c1c[nH]c2cc(OC(=O)O)ccc12
InChIInChI=1S/C18H18N2O3/c1-20(2)17(12-6-4-3-5-7-12)15-11-19-16-10-13(23-18(21)22)8-9-14(15)16/h3-11,17,19H,1-2H3,(H,21,22)
InChIKeyLPPUBYHUASXBQE-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.88
Rot. Bonds4

About [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate

[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate (PubChem CID 69375905) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate
PubChem CID69375905
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate
SMILESCN(C)C(c1ccccc1)c1c[nH]c2cc(OC(=O)O)ccc12
InChIInChI=1S/C18H18N2O3/c1-20(2)17(12-6-4-3-5-7-12)15-11-19-16-10-13(23-18(21)22)8-9-14(15)16/h3-11,17,19H,1-2H3,(H,21,22)
InChIKeyLPPUBYHUASXBQE-UHFFFAOYSA-N
XLogP3.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethylamino(phenyl)methyl]-N-methyl-1H-indol-6-amine oxide
CID 163925593
[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate
CID 174465412
N-[(5-methoxy-1H-indol-3-yl)-phenylmethyl]-N-methylaniline
CID 57379324
N-[(R)-1H-indol-3-yl(phenyl)methyl]-N-methylpentanamide
CID 26741856
1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-1-pyridin-3-ylmethanamine
CID 110453531
1-[2-[dimethylamino(phenyl)methyl]phenyl]-N,N-dimethyl-1-phenylmethanamine
CID 139888809
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
CID 22714548
N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)acetamide
CID 43843744
1-(6-methoxy-1H-indol-3-yl)-N,N-dimethylethane-1,2-diamine
CID 82496172
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 35344394
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 35343469

Frequently Asked Questions

What is the IUPAC name of [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate?
The IUPAC name of [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate (CID 69375905) is [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate?
The canonical SMILES for [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate is CN(C)C(c1ccccc1)c1c[nH]c2cc(OC(=O)O)ccc12.
What is the InChIKey of [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate?
The InChIKey is LPPUBYHUASXBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20(2)17(12-6-4-3-5-7-12)15-11-19-16-10-13(23-18(21)22)8-9-14(15)16/h3-11,17,19H,1-2H3,(H,21,22).
What are the key properties of [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate?
[3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate has a molecular weight of 310.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethylamino(phenyl)methyl]-1H-indol-6-yl] hydrogen carbonate is sourced from PubChem (CID 69375905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).