(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C27H26N2O3 — CID 5469947

IUPAC(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)OC1C=CC2(CC1)C(=O)N(C)c1ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H26N2O3/c1-18(21-11-7-9-19-8-3-4-10-22(19)21)28-26(31)32-20-14-16-27(17-15-20)23-12-5-6-13-24(23)29(2)25(27)30/h3-14,16,18,20H,15,17H2,1-2H3,(H,28,31)/t18-,20?,27?/m1/s1
InChIKeySPQSFTDYXUMGEZ-FYPSYCSSSA-N
MW426.52 g/mol
LogP5.26
Rot. Bonds3

About (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate

(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 5469947) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Name(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID5469947
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)OC1C=CC2(CC1)C(=O)N(C)c1ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H26N2O3/c1-18(21-11-7-9-19-8-3-4-10-22(19)21)28-26(31)32-20-14-16-27(17-15-20)23-12-5-6-13-24(23)29(2)25(27)30/h3-14,16,18,20H,15,17H2,1-2H3,(H,28,31)/t18-,20?,27?/m1/s1
InChIKeySPQSFTDYXUMGEZ-FYPSYCSSSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 5469947) is (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@@H](NC(=O)OC1C=CC2(CC1)C(=O)N(C)c1ccccc12)c1cccc2ccccc12.
What is the InChIKey of (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is SPQSFTDYXUMGEZ-FYPSYCSSSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18(21-11-7-9-19-8-3-4-10-22(19)21)28-26(31)32-20-14-16-27(17-15-20)23-12-5-6-13-24(23)29(2)25(27)30/h3-14,16,18,20H,15,17H2,1-2H3,(H,28,31)/t18-,20?,27?/m1/s1.
What are the key properties of (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 5469947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).