1H-indol-6-yl hydrogen carbonate

C9H7NO3 — CID 57316242

IUPAC1H-indol-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO3/c11-9(12)13-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChIKeyOAJWTLYTLZNQGA-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.22
Rot. Bonds1

About 1H-indol-6-yl hydrogen carbonate

1H-indol-6-yl hydrogen carbonate (PubChem CID 57316242) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1H-indol-6-yl hydrogen carbonate.

Molecular Properties

Compound Name1H-indol-6-yl hydrogen carbonate
PubChem CID57316242
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1H-indol-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO3/c11-9(12)13-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChIKeyOAJWTLYTLZNQGA-UHFFFAOYSA-N
XLogP2.22
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-6-yl pyridine-2-carboxylate
CID 175845725
chloro 1H-indole-6-carboxylate
CID 175606503
(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
CID 19781384
ethane;1H-indole-6-carboxylic acid
CID 142472960
(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate
CID 70508799
1H-indol-6-ol;6-methoxy-1H-indole
CID 158260625
tert-butyl 2-(1H-indol-6-yloxy)propanoate
CID 141216191
6-(azetidin-3-yloxy)-1H-indole
CID 84661437
1H-indol-5-yl piperidine-1-carboxylate
CID 175932664
3-(1H-indol-6-yl)propanoic acid
CID 23178857
5-amino-1H-indole-6-carboxylic acid
CID 117273186
1H-indol-6-ol;naphthalene-2-carboxylic acid
CID 159876966

Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-yl hydrogen carbonate?
The IUPAC name of 1H-indol-6-yl hydrogen carbonate (CID 57316242) is 1H-indol-6-yl hydrogen carbonate.
What is the SMILES notation for 1H-indol-6-yl hydrogen carbonate?
The canonical SMILES for 1H-indol-6-yl hydrogen carbonate is O=C(O)Oc1ccc2cc[nH]c2c1.
What is the InChIKey of 1H-indol-6-yl hydrogen carbonate?
The InChIKey is OAJWTLYTLZNQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9(12)13-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12).
What are the key properties of 1H-indol-6-yl hydrogen carbonate?
1H-indol-6-yl hydrogen carbonate has a molecular weight of 177.16 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-yl hydrogen carbonate is sourced from PubChem (CID 57316242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).