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

C31H37N3O6 — CID 10256921

IUPACN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide
SMILESCC[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(OC)cccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C31H37N3O6/c1-4-23(32-17-28(37)20-9-11-27(36)22(14-20)18-35)13-19-8-10-25-21(12-19)15-26(34-25)31(38)33-16-24-29(39-2)6-5-7-30(24)40-3/h5-12,14-15,23,28,32,34-37H,4,13,16-18H2,1-3H3,(H,33,38)/t23-,28+/m1/s1
InChIKeyCSNSFVRQSBQIPR-LXFBAYGMSA-N
MW547.65 g/mol
LogP3.96
Rot. Bonds13

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

N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide (PubChem CID 10256921) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide
PubChem CID10256921
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide
SMILESCC[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(OC)cccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C31H37N3O6/c1-4-23(32-17-28(37)20-9-11-27(36)22(14-20)18-35)13-19-8-10-25-21(12-19)15-26(34-25)31(38)33-16-24-29(39-2)6-5-7-30(24)40-3/h5-12,14-15,23,28,32,34-37H,4,13,16-18H2,1-3H3,(H,33,38)/t23-,28+/m1/s1
InChIKeyCSNSFVRQSBQIPR-LXFBAYGMSA-N
XLogP3.96
TPSA136.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide (CID 10256921) is N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide is CC[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(OC)cccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide?
The InChIKey is CSNSFVRQSBQIPR-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-4-23(32-17-28(37)20-9-11-27(36)22(14-20)18-35)13-19-8-10-25-21(12-19)15-26(34-25)31(38)33-16-24-29(39-2)6-5-7-30(24)40-3/h5-12,14-15,23,28,32,34-37H,4,13,16-18H2,1-3H3,(H,33,38)/t23-,28+/m1/s1.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide?
N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 3.96, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10256921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).