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

C28H30FN3O4 — CID 59979258

IUPACN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H30FN3O4/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(29)7-3-18/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)/t17-,27+/m1/s1
InChIKeySHOCCIMCLLQEPF-CRYYWNKWSA-N
MW491.56 g/mol
LogP3.69
Rot. Bonds10

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

N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 59979258) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
PubChem CID59979258
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC NameN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H30FN3O4/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(29)7-3-18/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)/t17-,27+/m1/s1
InChIKeySHOCCIMCLLQEPF-CRYYWNKWSA-N
XLogP3.69
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 59979258) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The InChIKey is SHOCCIMCLLQEPF-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(29)7-3-18/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)/t17-,27+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 59979258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).