sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride

C17H22NNaO3 — CID 173052364

IUPACsodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.[H-].[Na+]
InChIInChI=1S/C17H21NO3.Na.H/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;;/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);;/q;+1;-1
InChIKeyYIHKRAJYSOQRPV-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.50
Rot. Bonds4

About sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride

sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride (PubChem CID 173052364) has the molecular formula C17H22NNaO3 and a molecular weight of 311.36 g/mol. Its IUPAC name is sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
PubChem CID173052364
Molecular FormulaC17H22NNaO3
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Namesodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.[H-].[Na+]
InChIInChI=1S/C17H21NO3.Na.H/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;;/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);;/q;+1;-1
InChIKeyYIHKRAJYSOQRPV-UHFFFAOYSA-N
XLogP0.50
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride?
The IUPAC name of sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride (CID 173052364) is sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride.
What is the SMILES notation for sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride?
The canonical SMILES for sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride is CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.[H-].[Na+].
What is the InChIKey of sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride?
The InChIKey is YIHKRAJYSOQRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.Na.H/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;;/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);;/q;+1;-1.
What are the key properties of sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride?
sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride has a molecular weight of 311.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride is sourced from PubChem (CID 173052364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).