1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide

C26H29N5O4 — CID 11294474

IUPAC1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIInChI=1S/C26H29N5O4/c1-35-22-7-2-18(3-8-22)4-9-25(33)29-20-6-5-19-10-12-30(24(19)14-20)13-11-21(16-32)31-15-23(26(27)34)28-17-31/h2-3,5-8,10,12,14-15,17,21,32H,4,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t21-/m1/s1
InChIKeySXTSBUJREHUEJZ-OAQYLSRUSA-N
MW475.55 g/mol
LogP3.14
Rot. Bonds11

About 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide

1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (PubChem CID 11294474) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
PubChem CID11294474
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIInChI=1S/C26H29N5O4/c1-35-22-7-2-18(3-8-22)4-9-25(33)29-20-6-5-19-10-12-30(24(19)14-20)13-11-21(16-32)31-15-23(26(27)34)28-17-31/h2-3,5-8,10,12,14-15,17,21,32H,4,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t21-/m1/s1
InChIKeySXTSBUJREHUEJZ-OAQYLSRUSA-N
XLogP3.14
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (CID 11294474) is 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1.
What is the InChIKey of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The InChIKey is SXTSBUJREHUEJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-35-22-7-2-18(3-8-22)4-9-25(33)29-20-6-5-19-10-12-30(24(19)14-20)13-11-21(16-32)31-15-23(26(27)34)28-17-31/h2-3,5-8,10,12,14-15,17,21,32H,4,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t21-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methoxyphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11294474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).