(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

C38H42N6O6 — CID 23930259

IUPAC(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C38H42N6O6/c1-27(12-8-10-20-41-25-34(39-40-41)32(26-45)29-14-5-4-6-15-29)38(48)33-23-31(44(49)50)18-19-35(33)43(37(38)47)24-28-13-11-16-30(22-28)42-21-9-3-2-7-17-36(42)46/h4-6,8,11-16,18-19,22-23,25,27,32,45,48H,2-3,7,9-10,17,20-21,24,26H2,1H3/b12-8+/t27-,32?,38+/m1/s1
InChIKeyCZLGZAXFGPRTMI-KDPPEGTHSA-N
MW678.79 g/mol
LogP5.62
Rot. Bonds12

About (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23930259) has the molecular formula C38H42N6O6 and a molecular weight of 678.79 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
PubChem CID23930259
Molecular FormulaC38H42N6O6
Molecular Weight678.79 g/mol
Exact Mass678.32
IUPAC Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C38H42N6O6/c1-27(12-8-10-20-41-25-34(39-40-41)32(26-45)29-14-5-4-6-15-29)38(48)33-23-31(44(49)50)18-19-35(33)43(37(38)47)24-28-13-11-16-30(22-28)42-21-9-3-2-7-17-36(42)46/h4-6,8,11-16,18-19,22-23,25,27,32,45,48H,2-3,7,9-10,17,20-21,24,26H2,1H3/b12-8+/t27-,32?,38+/m1/s1
InChIKeyCZLGZAXFGPRTMI-KDPPEGTHSA-N
XLogP5.62
TPSA154.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23930259) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is CZLGZAXFGPRTMI-KDPPEGTHSA-N. The full InChI is InChI=1S/C38H42N6O6/c1-27(12-8-10-20-41-25-34(39-40-41)32(26-45)29-14-5-4-6-15-29)38(48)33-23-31(44(49)50)18-19-35(33)43(37(38)47)24-28-13-11-16-30(22-28)42-21-9-3-2-7-17-36(42)46/h4-6,8,11-16,18-19,22-23,25,27,32,45,48H,2-3,7,9-10,17,20-21,24,26H2,1H3/b12-8+/t27-,32?,38+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 678.79 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23930259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).