(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C26H24N2O6S — CID 40871983

IUPAC(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H24N2O6S/c1-2-3-13-27-19-10-6-5-9-18(19)26(25(27)31)21-22(29)17-8-4-7-11-20(17)34-23(21)24(30)28(26)16-12-14-35(32,33)15-16/h4-11,16H,2-3,12-15H2,1H3/t16-,26+/m0/s1
InChIKeyFIVSLMYVHJSQJQ-YHAMSUFESA-N
MW492.55 g/mol
LogP2.83
Rot. Bonds4

About (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 40871983) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID40871983
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H24N2O6S/c1-2-3-13-27-19-10-6-5-9-18(19)26(25(27)31)21-22(29)17-8-4-7-11-20(17)34-23(21)24(30)28(26)16-12-14-35(32,33)15-16/h4-11,16H,2-3,12-15H2,1H3/t16-,26+/m0/s1
InChIKeyFIVSLMYVHJSQJQ-YHAMSUFESA-N
XLogP2.83
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40871948
(1R)-1'-butyl-2-(3-ethoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40871077
(1S)-1'-ethyl-2-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40849899
(1R)-2-(3-ethoxypropyl)-1'-ethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40871618
(1R)-1'-ethyl-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 2234528
7-methyl-1',2-dipropylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868751
2-butyl-7-chloro-1'-ethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 2980273
2-butyl-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868869
1'-benzyl-2-butyl-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868824
(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
(1R)-7-methyl-2-[[(2S)-oxolan-2-yl]methyl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40871817
2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868423

Frequently Asked Questions

What is the IUPAC name of (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 40871983) is (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is FIVSLMYVHJSQJQ-YHAMSUFESA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-2-3-13-27-19-10-6-5-9-18(19)26(25(27)31)21-22(29)17-8-4-7-11-20(17)34-23(21)24(30)28(26)16-12-14-35(32,33)15-16/h4-11,16H,2-3,12-15H2,1H3/t16-,26+/m0/s1.
What are the key properties of (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
(1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 492.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 40871983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).