1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate

C14H19NO4 — CID 18637669

IUPAC1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCC(O)(O)OC(=O)[C@H]1Cc2ccccc2N1
InChIInChI=1S/C14H19NO4/c1-2-3-8-14(17,18)19-13(16)12-9-10-6-4-5-7-11(10)15-12/h4-7,12,15,17-18H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyKQACXEPHQQFXSW-GFCCVEGCSA-N
MW265.31 g/mol
LogP1.39
Rot. Bonds5

About 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate

1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 18637669) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID18637669
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCC(O)(O)OC(=O)[C@H]1Cc2ccccc2N1
InChIInChI=1S/C14H19NO4/c1-2-3-8-14(17,18)19-13(16)12-9-10-6-4-5-7-11(10)15-12/h4-7,12,15,17-18H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyKQACXEPHQQFXSW-GFCCVEGCSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate (CID 18637669) is 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate is CCCCC(O)(O)OC(=O)[C@H]1Cc2ccccc2N1.
What is the InChIKey of 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is KQACXEPHQQFXSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-8-14(17,18)19-13(16)12-9-10-6-4-5-7-11(10)15-12/h4-7,12,15,17-18H,2-3,8-9H2,1H3/t12-/m1/s1.
What are the key properties of 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate?
1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 18637669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).