2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C24H24ClFN2O4 — CID 67206943

IUPAC2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3c(F)ccc(Cl)c31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-19(23(29)30)28-20-11-8-15(27-24(31)32-13-14-6-4-3-5-7-14)12-16(20)21-18(26)10-9-17(25)22(21)28/h3-7,9-10,15,19H,2,8,11-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyYKRWLHSUZPADNG-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.25
Rot. Bonds6

About 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206943) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67206943
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3c(F)ccc(Cl)c31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-19(23(29)30)28-20-11-8-15(27-24(31)32-13-14-6-4-3-5-7-14)12-16(20)21-18(26)10-9-17(25)22(21)28/h3-7,9-10,15,19H,2,8,11-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyYKRWLHSUZPADNG-UHFFFAOYSA-N
XLogP5.25
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 66812085
(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
CID 118385821
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
2-[8-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812069
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
benzyl N-[(3S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 129322953
2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206699
2-[(3R)-8-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812249
methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857
5-(phenylmethoxycarbonylamino)-3-propan-2-yl-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 118578727
benzyl N-[(3R)-6-amino-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 89384459
2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205948

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206943) is 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3c(F)ccc(Cl)c31)CC(NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is YKRWLHSUZPADNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-2-19(23(29)30)28-20-11-8-15(27-24(31)32-13-14-6-4-3-5-7-14)12-16(20)21-18(26)10-9-17(25)22(21)28/h3-7,9-10,15,19H,2,8,11-13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 458.92 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).