cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C22H21FN2O2 — CID 92734696

IUPACcyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CC1)[C@H]3c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-16-8-9-19-18(12-16)17-10-11-25(22(26)14-2-3-14)21(20(17)24-19)13-4-6-15(23)7-5-13/h4-9,12,14,21,24H,2-3,10-11H2,1H3/t21-/m0/s1
InChIKeyVERSATYCKRXXDV-NRFANRHFSA-N
MW364.42 g/mol
LogP4.20
Rot. Bonds3

About cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 92734696) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID92734696
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Namecyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CC1)[C@H]3c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c1-27-16-8-9-19-18(12-16)17-10-11-25(22(26)14-2-3-14)21(20(17)24-19)13-4-6-15(23)7-5-13/h4-9,12,14,21,24H,2-3,10-11H2,1H3/t21-/m0/s1
InChIKeyVERSATYCKRXXDV-NRFANRHFSA-N
XLogP4.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745545
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 20876997
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745532

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 92734696) is cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CC1)[C@H]3c1ccc(F)cc1.
What is the InChIKey of cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is VERSATYCKRXXDV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-16-8-9-19-18(12-16)17-10-11-25(22(26)14-2-3-14)21(20(17)24-19)13-4-6-15(23)7-5-13/h4-9,12,14,21,24H,2-3,10-11H2,1H3/t21-/m0/s1.
What are the key properties of cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 364.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 92734696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).