(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate

C18H20N2O3 — CID 146198712

IUPAC(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate
SMILESCC1(C(=O)ONC(=O)c2cccc3cc[nH]c23)CC2(CCC2)C1
InChIInChI=1S/C18H20N2O3/c1-17(10-18(11-17)7-3-8-18)16(22)23-20-15(21)13-5-2-4-12-6-9-19-14(12)13/h2,4-6,9,19H,3,7-8,10-11H2,1H3,(H,20,21)
InChIKeyJGVWHFGSZJXQDO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.33
Rot. Bonds2

About (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate

(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate (PubChem CID 146198712) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate
PubChem CID146198712
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate
SMILESCC1(C(=O)ONC(=O)c2cccc3cc[nH]c23)CC2(CCC2)C1
InChIInChI=1S/C18H20N2O3/c1-17(10-18(11-17)7-3-8-18)16(22)23-20-15(21)13-5-2-4-12-6-9-19-14(12)13/h2,4-6,9,19H,3,7-8,10-11H2,1H3,(H,20,21)
InChIKeyJGVWHFGSZJXQDO-UHFFFAOYSA-N
XLogP3.33
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate?
The IUPAC name of (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate (CID 146198712) is (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate is CC1(C(=O)ONC(=O)c2cccc3cc[nH]c23)CC2(CCC2)C1.
What is the InChIKey of (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate?
The InChIKey is JGVWHFGSZJXQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-17(10-18(11-17)7-3-8-18)16(22)23-20-15(21)13-5-2-4-12-6-9-19-14(12)13/h2,4-6,9,19H,3,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate?
(1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1H-indole-7-carbonylamino) 2-methylspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).