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

C20H21FN4O2 — CID 53468003

IUPAC2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccnc(N(C)[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1
InChIInChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyXLWWRUKGJFPXIQ-AWEZNQCLSA-N
MW368.41 g/mol
LogP2.96
Rot. Bonds4

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

2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468003) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468003
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccnc(N(C)[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1
InChIInChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyXLWWRUKGJFPXIQ-AWEZNQCLSA-N
XLogP2.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.96
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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Related Compounds

1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
(3-Imidazol-1-ylmethyl-indol-1-yl)-acetic acid
CID 13594154
4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747242
4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 44445991
5-(biphenyl-4-yl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 45268325
2-[(6R)-6-[(4-fluorophenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid
CID 45270148
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
CID 45272704
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 46227277
(11R,12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 49797651
2-{[2-(1H-indol-3-yl)ethyl]amino}-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidine-4-carboxylic acid
CID 135440924
N-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-ynamide
CID 168275771
N-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 168290450

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468003) is 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is Cc1ccnc(N(C)[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is XLWWRUKGJFPXIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 2.96, 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-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).