(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C42H39N3O6 — CID 23902123

IUPAC(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2Cc1ccc(N2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C42H39N3O6/c1-28(9-6-16-38(47)43(23-24-46)26-29-10-4-3-5-11-29)42(50)35-25-33(51-2)21-22-36(35)44(41(42)49)27-30-17-19-32(20-18-30)45-37-15-8-13-31-12-7-14-34(39(31)37)40(45)48/h3-15,17-22,25,28,46,50H,16,23-24,26-27H2,1-2H3/b9-6+/t28-,42+/m0/s1
InChIKeyCLUOIVKZHCDXHZ-KPRNGWINSA-N
MW681.79 g/mol
LogP6.48
Rot. Bonds12

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23902123) has the molecular formula C42H39N3O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
PubChem CID23902123
Molecular FormulaC42H39N3O6
Molecular Weight681.79 g/mol
Exact Mass681.28
IUPAC Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2Cc1ccc(N2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C42H39N3O6/c1-28(9-6-16-38(47)43(23-24-46)26-29-10-4-3-5-11-29)42(50)35-25-33(51-2)21-22-36(35)44(41(42)49)27-30-17-19-32(20-18-30)45-37-15-8-13-31-12-7-14-34(39(31)37)40(45)48/h3-15,17-22,25,28,46,50H,16,23-24,26-27H2,1-2H3/b9-6+/t28-,42+/m0/s1
InChIKeyCLUOIVKZHCDXHZ-KPRNGWINSA-N
XLogP6.48
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate
CID 23759711
(E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23985931
N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23985822
N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23846347
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
CID 23817540
1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23930200
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
CID 23846487
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902049
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23930147
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23985926
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23930073

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23902123) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.
What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2Cc1ccc(N2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The InChIKey is CLUOIVKZHCDXHZ-KPRNGWINSA-N. The full InChI is InChI=1S/C42H39N3O6/c1-28(9-6-16-38(47)43(23-24-46)26-29-10-4-3-5-11-29)42(50)35-25-33(51-2)21-22-36(35)44(41(42)49)27-30-17-19-32(20-18-30)45-37-15-8-13-31-12-7-14-34(39(31)37)40(45)48/h3-15,17-22,25,28,46,50H,16,23-24,26-27H2,1-2H3/b9-6+/t28-,42+/m0/s1.
What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 681.79 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23902123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).