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

C27H31FN2O4 — CID 67205669

IUPAC2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-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)CCc1cccc(OC)c1)CC2
InChIInChI=1S/C27H31FN2O4/c1-4-23(27(32)33)30-24-11-9-18(28)15-21(24)22-16-19(10-12-25(22)30)29(2)26(31)13-8-17-6-5-7-20(14-17)34-3/h5-7,9,11,14-15,19,23H,4,8,10,12-13,16H2,1-3H3,(H,32,33)/t19-,23?/m0/s1
InChIKeyRNHPSACAMBGRAK-HSTJUUNISA-N
MW466.55 g/mol
LogP4.77
Rot. Bonds8

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

2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205669) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205669
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-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)CCc1cccc(OC)c1)CC2
InChIInChI=1S/C27H31FN2O4/c1-4-23(27(32)33)30-24-11-9-18(28)15-21(24)22-16-19(10-12-25(22)30)29(2)26(31)13-8-17-6-5-7-20(14-17)34-3/h5-7,9,11,14-15,19,23H,4,8,10,12-13,16H2,1-3H3,(H,32,33)/t19-,23?/m0/s1
InChIKeyRNHPSACAMBGRAK-HSTJUUNISA-N
XLogP4.77
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.77
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-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205669) is 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-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)CCc1cccc(OC)c1)CC2.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is RNHPSACAMBGRAK-HSTJUUNISA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-4-23(27(32)33)30-24-11-9-18(28)15-21(24)22-16-19(10-12-25(22)30)29(2)26(31)13-8-17-6-5-7-20(14-17)34-3/h5-7,9,11,14-15,19,23H,4,8,10,12-13,16H2,1-3H3,(H,32,33)/t19-,23?/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 466.55 g/mol, XLogP of 4.77, 8 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-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).