1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide

C37H41N3O6 — CID 10077662

IUPAC1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C37H41N3O6/c1-24(38-21-34(43)27-13-15-33(42)29(18-27)23-41)16-26-12-14-31-28(17-26)19-32(40(31)22-25-8-5-4-6-9-25)37(44)39-20-30-35(45-2)10-7-11-36(30)46-3/h4-15,17-19,24,34,38,41-43H,16,20-23H2,1-3H3,(H,39,44)/t24-,34+/m1/s1
InChIKeyNRNNWQIWZUUFQS-ZWVRTZEQSA-N
MW623.75 g/mol
LogP5.09
Rot. Bonds14

About 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide

1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide (PubChem CID 10077662) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide
PubChem CID10077662
Molecular FormulaC37H41N3O6
Molecular Weight623.75 g/mol
Exact Mass623.30
IUPAC Name1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C37H41N3O6/c1-24(38-21-34(43)27-13-15-33(42)29(18-27)23-41)16-26-12-14-31-28(17-26)19-32(40(31)22-25-8-5-4-6-9-25)37(44)39-20-30-35(45-2)10-7-11-36(30)46-3/h4-15,17-19,24,34,38,41-43H,16,20-23H2,1-3H3,(H,39,44)/t24-,34+/m1/s1
InChIKeyNRNNWQIWZUUFQS-ZWVRTZEQSA-N
XLogP5.09
TPSA125.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide (CID 10077662) is 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide is COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?
The InChIKey is NRNNWQIWZUUFQS-ZWVRTZEQSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-24(38-21-34(43)27-13-15-33(42)29(18-27)23-41)16-26-12-14-31-28(17-26)19-32(40(31)22-25-8-5-4-6-9-25)37(44)39-20-30-35(45-2)10-7-11-36(30)46-3/h4-15,17-19,24,34,38,41-43H,16,20-23H2,1-3H3,(H,39,44)/t24-,34+/m1/s1.
What are the key properties of 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?
1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide has a molecular weight of 623.75 g/mol, XLogP of 5.09, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide is sourced from PubChem (CID 10077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).