(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide

C30H33N5O3 — CID 155907156

IUPAC(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
SMILESCCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1
InChIKeyCZYALTGXIQQGCT-NSYGIPOTSA-N
MW511.63 g/mol
LogP6.28
Rot. Bonds9

About (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide

(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide (PubChem CID 155907156) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
PubChem CID155907156
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide
SMILESCCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1
InChIKeyCZYALTGXIQQGCT-NSYGIPOTSA-N
XLogP6.28
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The IUPAC name of (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide (CID 155907156) is (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide.
What is the SMILES notation for (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The canonical SMILES for (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide is CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
The InChIKey is CZYALTGXIQQGCT-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1.
What are the key properties of (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide?
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide has a molecular weight of 511.63 g/mol, XLogP of 6.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]propanamide is sourced from PubChem (CID 155907156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).