2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C26H29FN2O3 — CID 67207218

IUPAC2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-12-10-18(27)15-20(23)21-16-19(11-13-24(21)29)28(2)25(30)14-9-17-7-5-4-6-8-17/h4-8,10,12,15,19,22H,3,9,11,13-14,16H2,1-2H3,(H,31,32)
InChIKeySEMXXBYPBXADQG-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.76
Rot. Bonds7

About 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67207218) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67207218
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-12-10-18(27)15-20(23)21-16-19(11-13-24(21)29)28(2)25(30)14-9-17-7-5-4-6-8-17/h4-8,10,12,15,19,22H,3,9,11,13-14,16H2,1-2H3,(H,31,32)
InChIKeySEMXXBYPBXADQG-UHFFFAOYSA-N
XLogP4.76
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67207218) is 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(C)C(=O)CCc1ccccc1)CC2.
What is the InChIKey of 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is SEMXXBYPBXADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-12-10-18(27)15-20(23)21-16-19(11-13-24(21)29)28(2)25(30)14-9-17-7-5-4-6-8-17/h4-8,10,12,15,19,22H,3,9,11,13-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).