2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C19H19FN4O2 — CID 53468001

IUPAC2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncccn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H19FN4O2/c1-23(19-21-7-2-8-22-19)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-18(25)26/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyLVDCOUQGTJERAC-ZDUSSCGKSA-N
MW354.39 g/mol
LogP2.65
Rot. Bonds4

About 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468001) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468001
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncccn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H19FN4O2/c1-23(19-21-7-2-8-22-19)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-18(25)26/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyLVDCOUQGTJERAC-ZDUSSCGKSA-N
XLogP2.65
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468001) is 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ncccn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is LVDCOUQGTJERAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-23(19-21-7-2-8-22-19)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-18(25)26/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 354.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[methyl(pyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).