4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid

C46H53N5O6 — CID 159779069

IUPAC4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@H](C)N5CCC(O)CC5)CC4)cc23)cc1.COc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C30H40N4O3.C16H13NO3/c1-3-37-25-9-7-22(8-10-25)26-5-4-6-28-27(26)19-29(32-28)30(36)31-23-11-15-33(16-12-23)20-21(2)34-17-13-24(35)14-18-34;1-20-11-7-5-10(6-8-11)12-3-2-4-14-13(12)9-15(17-14)16(18)19/h4-10,19,21,23-24,32,35H,3,11-18,20H2,1-2H3,(H,31,36);2-9,17H,1H3,(H,18,19)/t21-;/m0./s1
InChIKeyNHCWLEHVPQNPON-BOXHHOBZSA-N
MW771.96 g/mol
LogP7.81
Rot. Bonds11

About 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid

4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid (PubChem CID 159779069) has the molecular formula C46H53N5O6 and a molecular weight of 771.96 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
PubChem CID159779069
Molecular FormulaC46H53N5O6
Molecular Weight771.96 g/mol
Exact Mass771.40
IUPAC Name4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@H](C)N5CCC(O)CC5)CC4)cc23)cc1.COc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C30H40N4O3.C16H13NO3/c1-3-37-25-9-7-22(8-10-25)26-5-4-6-28-27(26)19-29(32-28)30(36)31-23-11-15-33(16-12-23)20-21(2)34-17-13-24(35)14-18-34;1-20-11-7-5-10(6-8-11)12-3-2-4-14-13(12)9-15(17-14)16(18)19/h4-10,19,21,23-24,32,35H,3,11-18,20H2,1-2H3,(H,31,36);2-9,17H,1H3,(H,18,19)/t21-;/m0./s1
InChIKeyNHCWLEHVPQNPON-BOXHHOBZSA-N
XLogP7.81
TPSA143.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid (CID 159779069) is 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid is CCOc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@H](C)N5CCC(O)CC5)CC4)cc23)cc1.COc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is NHCWLEHVPQNPON-BOXHHOBZSA-N. The full InChI is InChI=1S/C30H40N4O3.C16H13NO3/c1-3-37-25-9-7-22(8-10-25)26-5-4-6-28-27(26)19-29(32-28)30(36)31-23-11-15-33(16-12-23)20-21(2)34-17-13-24(35)14-18-34;1-20-11-7-5-10(6-8-11)12-3-2-4-14-13(12)9-15(17-14)16(18)19/h4-10,19,21,23-24,32,35H,3,11-18,20H2,1-2H3,(H,31,36);2-9,17H,1H3,(H,18,19)/t21-;/m0./s1.
What are the key properties of 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid?
4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 771.96 g/mol, XLogP of 7.81, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-methoxyphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159779069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).