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

C29H33N3O4 — CID 20751571

IUPACN-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
SMILESCC(Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H33N3O4/c1-19(30-16-28(35)22-9-11-27(34)24(14-22)18-33)12-21-8-10-25-23(13-21)15-26(31-25)29(36)32(2)17-20-6-4-3-5-7-20/h3-11,13-15,19,28,30-31,33-35H,12,16-18H2,1-2H3
InChIKeyRZCRNBCQXAJCNN-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.89
Rot. Bonds10

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

N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 20751571) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
PubChem CID20751571
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
SMILESCC(Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H33N3O4/c1-19(30-16-28(35)22-9-11-27(34)24(14-22)18-33)12-21-8-10-25-23(13-21)15-26(31-25)29(36)32(2)17-20-6-4-3-5-7-20/h3-11,13-15,19,28,30-31,33-35H,12,16-18H2,1-2H3
InChIKeyRZCRNBCQXAJCNN-UHFFFAOYSA-N
XLogP3.89
TPSA108.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide (CID 20751571) is N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide is CC(Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c1)NCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is RZCRNBCQXAJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19(30-16-28(35)22-9-11-27(34)24(14-22)18-33)12-21-8-10-25-23(13-21)15-26(31-25)29(36)32(2)17-20-6-4-3-5-7-20/h3-11,13-15,19,28,30-31,33-35H,12,16-18H2,1-2H3.
What are the key properties of N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide?
N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 20751571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).