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

C26H29N5O3 — CID 11431071

IUPAC1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIInChI=1S/C26H29N5O3/c1-18-2-4-19(5-3-18)6-9-25(33)29-21-8-7-20-10-12-30(24(20)14-21)13-11-22(16-32)31-15-23(26(27)34)28-17-31/h2-5,7-8,10,12,14-15,17,22,32H,6,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyCTDQMUJWUXQJDZ-JOCHJYFZSA-N
MW459.55 g/mol
LogP3.44
Rot. Bonds10

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

1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (PubChem CID 11431071) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
PubChem CID11431071
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIInChI=1S/C26H29N5O3/c1-18-2-4-19(5-3-18)6-9-25(33)29-21-8-7-20-10-12-30(24(20)14-21)13-11-22(16-32)31-15-23(26(27)34)28-17-31/h2-5,7-8,10,12,14-15,17,22,32H,6,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyCTDQMUJWUXQJDZ-JOCHJYFZSA-N
XLogP3.44
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (CID 11431071) is 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is Cc1ccc(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-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The InChIKey is CTDQMUJWUXQJDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-2-4-19(5-3-18)6-9-25(33)29-21-8-7-20-10-12-30(24(20)14-21)13-11-22(16-32)31-15-23(26(27)34)28-17-31/h2-5,7-8,10,12,14-15,17,22,32H,6,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-4-[6-[3-(4-methylphenyl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).