N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide

C21H23ClFN3O2 — CID 175625557

IUPACN-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide
SMILESCCC(O)C[C@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl
InChIInChI=1S/C21H23ClFN3O2/c1-2-14(27)10-13(24)11-25-21(28)20-19(15-5-3-4-6-17(15)22)16-9-12(23)7-8-18(16)26-20/h3-9,13-14,26-27H,2,10-11,24H2,1H3,(H,25,28)/t13-,14?/m0/s1
InChIKeyZLBINQWICSCJMJ-LSLKUGRBSA-N
MW403.89 g/mol
LogP3.85
Rot. Bonds7

About N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide

N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide (PubChem CID 175625557) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide
PubChem CID175625557
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC NameN-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide
SMILESCCC(O)C[C@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl
InChIInChI=1S/C21H23ClFN3O2/c1-2-14(27)10-13(24)11-25-21(28)20-19(15-5-3-4-6-17(15)22)16-9-12(23)7-8-18(16)26-20/h3-9,13-14,26-27H,2,10-11,24H2,1H3,(H,25,28)/t13-,14?/m0/s1
InChIKeyZLBINQWICSCJMJ-LSLKUGRBSA-N
XLogP3.85
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide (CID 175625557) is N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide is CCC(O)C[C@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl.
What is the InChIKey of N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is ZLBINQWICSCJMJ-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-2-14(27)10-13(24)11-25-21(28)20-19(15-5-3-4-6-17(15)22)16-9-12(23)7-8-18(16)26-20/h3-9,13-14,26-27H,2,10-11,24H2,1H3,(H,25,28)/t13-,14?/m0/s1.
What are the key properties of N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide?
N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 175625557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).