N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

C44H43N3O6 — CID 23874650

IUPACN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
SMILESC[C@@H]1[C@@H](C(C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccccc12
InChIInChI=1S/C44H43N3O6/c1-28-40(43(2,3)52)37(25-38(49)45(23-24-48)26-29-11-5-4-6-12-29)53-44(28)34-16-7-8-17-35(34)46(42(44)51)27-30-19-21-32(22-20-30)47-36-18-10-14-31-13-9-15-33(39(31)36)41(47)50/h4-22,28,37,40,48,52H,23-27H2,1-3H3/t28-,37+,40-,44+/m1/s1
InChIKeyMGBGLDUQOQAJIS-OJLUXEPYSA-N
MW709.84 g/mol
LogP6.71
Rot. Bonds10

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23874650) has the molecular formula C44H43N3O6 and a molecular weight of 709.84 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
PubChem CID23874650
Molecular FormulaC44H43N3O6
Molecular Weight709.84 g/mol
Exact Mass709.32
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
SMILESC[C@@H]1[C@@H](C(C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccccc12
InChIInChI=1S/C44H43N3O6/c1-28-40(43(2,3)52)37(25-38(49)45(23-24-48)26-29-11-5-4-6-12-29)53-44(28)34-16-7-8-17-35(34)46(42(44)51)27-30-19-21-32(22-20-30)47-36-18-10-14-31-13-9-15-33(39(31)36)41(47)50/h4-22,28,37,40,48,52H,23-27H2,1-3H3/t28-,37+,40-,44+/m1/s1
InChIKeyMGBGLDUQOQAJIS-OJLUXEPYSA-N
XLogP6.71
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide with MolForge

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23930487
N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23760239
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23748684
N-benzyl-2-[(2'S,3S,3'R,4'S)-5-chloro-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845741
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845400
N-benzyl-2-[(2'R,3R,3'S,4'S)-1-benzyl-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxoazetidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930510
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23900324
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23957101
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23846742
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845430
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23874613
N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930485

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (CID 23874650) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is C[C@@H]1[C@@H](C(C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccccc12.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?
The InChIKey is MGBGLDUQOQAJIS-OJLUXEPYSA-N. The full InChI is InChI=1S/C44H43N3O6/c1-28-40(43(2,3)52)37(25-38(49)45(23-24-48)26-29-11-5-4-6-12-29)53-44(28)34-16-7-8-17-35(34)46(42(44)51)27-30-19-21-32(22-20-30)47-36-18-10-14-31-13-9-15-33(39(31)36)41(47)50/h4-22,28,37,40,48,52H,23-27H2,1-3H3/t28-,37+,40-,44+/m1/s1.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 709.84 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23874650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).