(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C28H26N2O5 — CID 27316821

IUPAC(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1
InChIInChI=1S/C28H26N2O5/c1-4-11-29-21-10-6-5-9-20(21)28(27(29)33)23-24(31)19-13-16(2)17(3)14-22(19)35-25(23)26(32)30(28)15-18-8-7-12-34-18/h4-6,9-10,13-14,18H,1,7-8,11-12,15H2,2-3H3/t18-,28+/m1/s1
InChIKeyJDTSZDWMUITLAS-WRHNGFHOSA-N
MW470.53 g/mol
LogP3.82
Rot. Bonds4

About (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 27316821) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID27316821
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1
InChIInChI=1S/C28H26N2O5/c1-4-11-29-21-10-6-5-9-20(21)28(27(29)33)23-24(31)19-13-16(2)17(3)14-22(19)35-25(23)26(32)30(28)15-18-8-7-12-34-18/h4-6,9-10,13-14,18H,1,7-8,11-12,15H2,2-3H3/t18-,28+/m1/s1
InChIKeyJDTSZDWMUITLAS-WRHNGFHOSA-N
XLogP3.82
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 27316821) is (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1.
What is the InChIKey of (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is JDTSZDWMUITLAS-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-4-11-29-21-10-6-5-9-20(21)28(27(29)33)23-24(31)19-13-16(2)17(3)14-22(19)35-25(23)26(32)30(28)15-18-8-7-12-34-18/h4-6,9-10,13-14,18H,1,7-8,11-12,15H2,2-3H3/t18-,28+/m1/s1.
What are the key properties of (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
(1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 470.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethyl-2-[[(2R)-oxolan-2-yl]methyl]-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 27316821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).