N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide

C17H20FN3O2 — CID 172664472

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C17H20FN3O2/c18-12-1-2-13-9(3-12)4-15(20-13)17(23)21-14-5-10-7-19-8-11(10)6-16(14)22/h1-4,10-11,14,16,19-20,22H,5-8H2,(H,21,23)/t10-,11+,14-,16-/m0/s1
InChIKeyVTOXLZGWUCPNQA-VAECKANCSA-N
MW317.36 g/mol
LogP1.40
Rot. Bonds2

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 172664472) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID172664472
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C17H20FN3O2/c18-12-1-2-13-9(3-12)4-15(20-13)17(23)21-14-5-10-7-19-8-11(10)6-16(14)22/h1-4,10-11,14,16,19-20,22H,5-8H2,(H,21,23)/t10-,11+,14-,16-/m0/s1
InChIKeyVTOXLZGWUCPNQA-VAECKANCSA-N
XLogP1.40
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide with MolForge

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Related Compounds

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cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate
CID 142089232
5-fluoro-N-[(1R)-1-propyl-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
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5-fluoro-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 39144539
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
2-[[(1R,2R)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetic acid
CID 11516483
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
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5-amino-N-(2-hydroxycyclohexyl)-1H-indole-2-carboxamide
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3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
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N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
CID 172909803

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide (CID 172664472) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide is O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is VTOXLZGWUCPNQA-VAECKANCSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-12-1-2-13-9(3-12)4-15(20-13)17(23)21-14-5-10-7-19-8-11(10)6-16(14)22/h1-4,10-11,14,16,19-20,22H,5-8H2,(H,21,23)/t10-,11+,14-,16-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 172664472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).