sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate

C23H23N2NaO5 — CID 23676539

IUPACsodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
SMILESCOc1cc(OCC(=O)[O-])c2c3c(n(Cc4ccccc4)c2c1)CCCC3C(N)=O.[Na+]
InChIInChI=1S/C23H24N2O5.Na/c1-29-15-10-18-22(19(11-15)30-13-20(26)27)21-16(23(24)28)8-5-9-17(21)25(18)12-14-6-3-2-4-7-14;/h2-4,6-7,10-11,16H,5,8-9,12-13H2,1H3,(H2,24,28)(H,26,27);/q;+1/p-1
InChIKeyDDIVPTBAYACPPE-UHFFFAOYSA-M
MW430.44 g/mol
LogP-1.26
Rot. Bonds7

About sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate

sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate (PubChem CID 23676539) has the molecular formula C23H23N2NaO5 and a molecular weight of 430.44 g/mol. Its IUPAC name is sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate.

Molecular Properties

Compound Namesodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
PubChem CID23676539
Molecular FormulaC23H23N2NaO5
Molecular Weight430.44 g/mol
Exact Mass430.15
IUPAC Namesodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
SMILESCOc1cc(OCC(=O)[O-])c2c3c(n(Cc4ccccc4)c2c1)CCCC3C(N)=O.[Na+]
InChIInChI=1S/C23H24N2O5.Na/c1-29-15-10-18-22(19(11-15)30-13-20(26)27)21-16(23(24)28)8-5-9-17(21)25(18)12-14-6-3-2-4-7-14;/h2-4,6-7,10-11,16H,5,8-9,12-13H2,1H3,(H2,24,28)(H,26,27);/q;+1/p-1
InChIKeyDDIVPTBAYACPPE-UHFFFAOYSA-M
XLogP-1.26
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate?
The IUPAC name of sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate (CID 23676539) is sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate.
What is the SMILES notation for sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate?
The canonical SMILES for sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate is COc1cc(OCC(=O)[O-])c2c3c(n(Cc4ccccc4)c2c1)CCCC3C(N)=O.[Na+].
What is the InChIKey of sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate?
The InChIKey is DDIVPTBAYACPPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O5.Na/c1-29-15-10-18-22(19(11-15)30-13-20(26)27)21-16(23(24)28)8-5-9-17(21)25(18)12-14-6-3-2-4-7-14;/h2-4,6-7,10-11,16H,5,8-9,12-13H2,1H3,(H2,24,28)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate?
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate has a molecular weight of 430.44 g/mol, XLogP of -1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate is sourced from PubChem (CID 23676539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).