(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C41H43N5O5Si — CID 23748755

IUPAC(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
InChIInChI=1S/C41H43N5O5Si/c1-6-21-45-34-18-13-29(46-35-12-8-10-27-9-7-11-32(37(27)35)39(46)48)24-33(34)41(40(45)49)26(2)38(52(4,5)31-16-14-30(50-3)15-17-31)36(51-41)19-22-44-25-28(20-23-47)42-43-44/h6-18,24-26,36,38,47H,1,19-23H2,2-5H3/t26-,36+,38-,41+/m1/s1
InChIKeyGXOHVFDPSWVPKP-DBELEVBLSA-N
MW713.91 g/mol
LogP6.11
Rot. Bonds11

About (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23748755) has the molecular formula C41H43N5O5Si and a molecular weight of 713.91 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23748755
Molecular FormulaC41H43N5O5Si
Molecular Weight713.91 g/mol
Exact Mass713.30
IUPAC Name(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
InChIInChI=1S/C41H43N5O5Si/c1-6-21-45-34-18-13-29(46-35-12-8-10-27-9-7-11-32(37(27)35)39(46)48)24-33(34)41(40(45)49)26(2)38(52(4,5)31-16-14-30(50-3)15-17-31)36(51-41)19-22-44-25-28(20-23-47)42-43-44/h6-18,24-26,36,38,47H,1,19-23H2,2-5H3/t26-,36+,38-,41+/m1/s1
InChIKeyGXOHVFDPSWVPKP-DBELEVBLSA-N
XLogP6.11
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23748755) is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21.
What is the InChIKey of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is GXOHVFDPSWVPKP-DBELEVBLSA-N. The full InChI is InChI=1S/C41H43N5O5Si/c1-6-21-45-34-18-13-29(46-35-12-8-10-27-9-7-11-32(37(27)35)39(46)48)24-33(34)41(40(45)49)26(2)38(52(4,5)31-16-14-30(50-3)15-17-31)36(51-41)19-22-44-25-28(20-23-47)42-43-44/h6-18,24-26,36,38,47H,1,19-23H2,2-5H3/t26-,36+,38-,41+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 713.91 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23748755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).