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

C22H21ClFN3O3 — CID 66812018

IUPAC2-[3-(benzylcarbamoylamino)-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)NCc1ccccc1)CC2
InChIInChI=1S/C22H21ClFN3O3/c23-18-9-14(24)8-17-16-10-15(6-7-19(16)27(21(17)18)12-20(28)29)26-22(30)25-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2,(H,28,29)(H2,25,26,30)
InChIKeyRLKNXLJVWBFETI-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.88
Rot. Bonds5

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

2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812018) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66812018
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name2-[3-(benzylcarbamoylamino)-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)NCc1ccccc1)CC2
InChIInChI=1S/C22H21ClFN3O3/c23-18-9-14(24)8-17-16-10-15(6-7-19(16)27(21(17)18)12-20(28)29)26-22(30)25-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2,(H,28,29)(H2,25,26,30)
InChIKeyRLKNXLJVWBFETI-UHFFFAOYSA-N
XLogP3.88
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812069
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-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811406
2-[(3R)-8-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812249
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[3-(butylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811492
2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812409

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812018) is 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-(benzylcarbamoylamino)-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)NCc1ccccc1)CC2.
What is the InChIKey of 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is RLKNXLJVWBFETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-18-9-14(24)8-17-16-10-15(6-7-19(16)27(21(17)18)12-20(28)29)26-22(30)25-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2,(H,28,29)(H2,25,26,30).
What are the key properties of 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 429.88 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).