2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C26H29FN2O4 — CID 67206549

IUPAC2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1OC)CC2
InChIInChI=1S/C26H29FN2O4/c1-4-21(26(31)32)29-22-11-9-17(27)14-19(22)20-15-18(10-12-23(20)29)28(2)25(30)13-16-7-5-6-8-24(16)33-3/h5-9,11,14,18,21H,4,10,12-13,15H2,1-3H3,(H,31,32)/t18-,21?/m0/s1
InChIKeyJRHMIVHCQFIABV-YMXDCFFPSA-N
MW452.53 g/mol
LogP4.38
Rot. Bonds7

About 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206549) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67206549
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1OC)CC2
InChIInChI=1S/C26H29FN2O4/c1-4-21(26(31)32)29-22-11-9-17(27)14-19(22)20-15-18(10-12-23(20)29)28(2)25(30)13-16-7-5-6-8-24(16)33-3/h5-9,11,14,18,21H,4,10,12-13,15H2,1-3H3,(H,31,32)/t18-,21?/m0/s1
InChIKeyJRHMIVHCQFIABV-YMXDCFFPSA-N
XLogP4.38
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206549) is 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1OC)CC2.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is JRHMIVHCQFIABV-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-4-21(26(31)32)29-22-11-9-17(27)14-19(22)20-15-18(10-12-23(20)29)28(2)25(30)13-16-7-5-6-8-24(16)33-3/h5-9,11,14,18,21H,4,10,12-13,15H2,1-3H3,(H,31,32)/t18-,21?/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).