2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H21FN2O3 — CID 142758640

IUPAC2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N1/C=C\C=C/C=C\C1)CC2
InChIInChI=1S/C22H21FN2O3/c23-16-7-9-20-18(13-16)17-12-15(6-8-19(17)25(20)14-21(26)27)22(28)24-10-4-2-1-3-5-11-24/h1-5,7,9-10,13,15H,6,8,11-12,14H2,(H,26,27)/b2-1-,5-3-,10-4-
InChIKeyDDNKWVNHLHTSAC-APVSNIMTSA-N
MW380.42 g/mol
LogP3.44
Rot. Bonds3

About 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 142758640) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID142758640
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N1/C=C\C=C/C=C\C1)CC2
InChIInChI=1S/C22H21FN2O3/c23-16-7-9-20-18(13-16)17-12-15(6-8-19(17)25(20)14-21(26)27)22(28)24-10-4-2-1-3-5-11-24/h1-5,7,9-10,13,15H,6,8,11-12,14H2,(H,26,27)/b2-1-,5-3-,10-4-
InChIKeyDDNKWVNHLHTSAC-APVSNIMTSA-N
XLogP3.44
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[3-(2,3-dihydroindole-1-carbonyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358726
9-ethyl-6-fluoro-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 82121618
2-[(3R)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53467578
2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358648
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358399
2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404597
2-[3-[(2-fluorophenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11696297
2-[(3S)-3-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
6-fluoro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carbohydrazide
CID 84613207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 142758640) is 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N1/C=C\C=C/C=C\C1)CC2.
What is the InChIKey of 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is DDNKWVNHLHTSAC-APVSNIMTSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-16-7-9-20-18(13-16)17-12-15(6-8-19(17)25(20)14-21(26)27)22(28)24-10-4-2-1-3-5-11-24/h1-5,7,9-10,13,15H,6,8,11-12,14H2,(H,26,27)/b2-1-,5-3-,10-4-.
What are the key properties of 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 380.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 142758640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).