2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C24H22ClFN2O5 — CID 66811406

IUPAC2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H22ClFN2O5/c25-18-9-14(26)8-17-16-10-15(3-4-19(16)28(24(17)18)11-23(30)31)27-22(29)6-2-13-1-5-20-21(7-13)33-12-32-20/h1,5,7-9,15H,2-4,6,10-12H2,(H,27,29)(H,30,31)
InChIKeyQUBKOYICJPPWHN-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.85
Rot. Bonds6

About 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811406) has the molecular formula C24H22ClFN2O5 and a molecular weight of 472.90 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811406
Molecular FormulaC24H22ClFN2O5
Molecular Weight472.90 g/mol
Exact Mass472.12
IUPAC Name2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H22ClFN2O5/c25-18-9-14(26)8-17-16-10-15(3-4-19(16)28(24(17)18)11-23(30)31)27-22(29)6-2-13-1-5-20-21(7-13)33-12-32-20/h1,5,7-9,15H,2-4,6,10-12H2,(H,27,29)(H,30,31)
InChIKeyQUBKOYICJPPWHN-UHFFFAOYSA-N
XLogP3.85
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812116
2-[8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811744
2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811743
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205799
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811984
2-[6-fluoro-3-[3-(2-hydroxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812020
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
2-[(3R)-8-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812249

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811406) is 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is QUBKOYICJPPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O5/c25-18-9-14(26)8-17-16-10-15(3-4-19(16)28(24(17)18)11-23(30)31)27-22(29)6-2-13-1-5-20-21(7-13)33-12-32-20/h1,5,7-9,15H,2-4,6,10-12H2,(H,27,29)(H,30,31).
What are the key properties of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 472.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).