N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide

C26H33N3O4 — CID 10389119

IUPACN-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
SMILESC[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H33N3O4/c1-16(27-14-25(32)19-6-8-24(31)21(11-19)15-30)9-18-5-7-22-20(10-18)12-23(29-22)26(33)28-13-17-3-2-4-17/h5-8,10-12,16-17,25,27,29-32H,2-4,9,13-15H2,1H3,(H,28,33)/t16-,25+/m1/s1
InChIKeyBAGBLUUMROHDJY-CPJLOUKISA-N
MW451.57 g/mol
LogP3.15
Rot. Bonds10

About N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide

N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 10389119) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
PubChem CID10389119
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
SMILESC[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H33N3O4/c1-16(27-14-25(32)19-6-8-24(31)21(11-19)15-30)9-18-5-7-22-20(10-18)12-23(29-22)26(33)28-13-17-3-2-4-17/h5-8,10-12,16-17,25,27,29-32H,2-4,9,13-15H2,1H3,(H,28,33)/t16-,25+/m1/s1
InChIKeyBAGBLUUMROHDJY-CPJLOUKISA-N
XLogP3.15
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 10389119) is N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The InChIKey is BAGBLUUMROHDJY-CPJLOUKISA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16(27-14-25(32)19-6-8-24(31)21(11-19)15-30)9-18-5-7-22-20(10-18)12-23(29-22)26(33)28-13-17-3-2-4-17/h5-8,10-12,16-17,25,27,29-32H,2-4,9,13-15H2,1H3,(H,28,33)/t16-,25+/m1/s1.
What are the key properties of N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.15, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10389119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).