(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C26H26N2O5 — CID 41068067

IUPAC(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC
InChIInChI=1S/C26H26N2O5/c1-5-27-19-10-7-6-9-18(19)26(25(27)31)21-22(29)17-13-15(2)16(3)14-20(17)33-23(21)24(30)28(26)11-8-12-32-4/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t26-/m0/s1
InChIKeyPZMNRSZLSCNTNP-SANMLTNESA-N
MW446.50 g/mol
LogP3.51
Rot. Bonds5

About (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 41068067) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID41068067
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC
InChIInChI=1S/C26H26N2O5/c1-5-27-19-10-7-6-9-18(19)26(25(27)31)21-22(29)17-13-15(2)16(3)14-20(17)33-23(21)24(30)28(26)11-8-12-32-4/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t26-/m0/s1
InChIKeyPZMNRSZLSCNTNP-SANMLTNESA-N
XLogP3.51
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 41068067) is (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC.
What is the InChIKey of (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is PZMNRSZLSCNTNP-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N2O5/c1-5-27-19-10-7-6-9-18(19)26(25(27)31)21-22(29)17-13-15(2)16(3)14-20(17)33-23(21)24(30)28(26)11-8-12-32-4/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/t26-/m0/s1.
What are the key properties of (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 446.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 41068067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).