2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)

C74H79N3O15S2 — CID 167590455

IUPAC2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1ccccc1O2.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/2C25H27NO3.C24H25NO3.2O3S/c2*1-17(2)23(27)28-15-14-26-21-9-7-6-8-20(21)24(4,5)25(26)13-12-19-16-18(3)10-11-22(19)29-25;1-17(2)22(26)27-16-15-25-20-11-7-6-10-19(20)23(3,4)24(25)14-13-18-9-5-8-12-21(18)28-24;2*1-4(2)3/h2*6-13,16H,1,14-15H2,2-5H3;5-14H,1,15-16H2,2-4H3;;/t2*25-;24-;;/m111../s1
InChIKeyIJDMPJLFHTZIOC-LESOXVLZSA-N
MW1314.59 g/mol
LogP12.73
Rot. Bonds12

About 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)

2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) (PubChem CID 167590455) has the molecular formula C74H79N3O15S2 and a molecular weight of 1314.59 g/mol. Its IUPAC name is 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate).

Molecular Properties

Compound Name2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)
PubChem CID167590455
Molecular FormulaC74H79N3O15S2
Molecular Weight1314.59 g/mol
Exact Mass1313.50
IUPAC Name2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1ccccc1O2.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/2C25H27NO3.C24H25NO3.2O3S/c2*1-17(2)23(27)28-15-14-26-21-9-7-6-8-20(21)24(4,5)25(26)13-12-19-16-18(3)10-11-22(19)29-25;1-17(2)22(26)27-16-15-25-20-11-7-6-10-19(20)23(3,4)24(25)14-13-18-9-5-8-12-21(18)28-24;2*1-4(2)3/h2*6-13,16H,1,14-15H2,2-5H3;5-14H,1,15-16H2,2-4H3;;/t2*25-;24-;;/m111../s1
InChIKeyIJDMPJLFHTZIOC-LESOXVLZSA-N
XLogP12.73
TPSA218.73 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.59
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) with MolForge

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Related Compounds

6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288
2-[(2R)-3',3',5'-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 167694327
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
CID 14618270
5-[6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]pentanoic acid
CID 89247321
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
2-[(2S)-6-bromo-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 1100889
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
ethyl (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enoate
CID 10926893
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate
CID 172523638
2-phenyl-1-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)ethanone
CID 170091928

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)?
The IUPAC name of 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) (CID 167590455) is 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate).
What is the SMILES notation for 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)?
The canonical SMILES for 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) is C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C)ccc1O2.C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1ccccc1O2.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)?
The InChIKey is IJDMPJLFHTZIOC-LESOXVLZSA-N. The full InChI is InChI=1S/2C25H27NO3.C24H25NO3.2O3S/c2*1-17(2)23(27)28-15-14-26-21-9-7-6-8-20(21)24(4,5)25(26)13-12-19-16-18(3)10-11-22(19)29-25;1-17(2)22(26)27-16-15-25-20-11-7-6-10-19(20)23(3,4)24(25)14-13-18-9-5-8-12-21(18)28-24;2*1-4(2)3/h2*6-13,16H,1,14-15H2,2-5H3;5-14H,1,15-16H2,2-4H3;;/t2*25-;24-;;/m111../s1.
What are the key properties of 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)?
2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) has a molecular weight of 1314.59 g/mol, XLogP of 12.73, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate) is sourced from PubChem (CID 167590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).