(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide

C27H27FN4O2 — CID 154057947

IUPAC(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N2CCc3[nH]c4ccc(F)cc4c3C2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H27FN4O2/c1-16-12-18(8-10-29-16)21-6-5-20(14-26(21)34-3)30-27(33)17(2)32-11-9-25-23(15-32)22-13-19(28)4-7-24(22)31-25/h4-8,10,12-14,17,31H,9,11,15H2,1-3H3,(H,30,33)/t17-/m0/s1
InChIKeyGTTOGEQXCGPQOF-KRWDZBQOSA-N
MW458.54 g/mol
LogP5.07
Rot. Bonds5

About (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide

(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide (PubChem CID 154057947) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide
PubChem CID154057947
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N2CCc3[nH]c4ccc(F)cc4c3C2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C27H27FN4O2/c1-16-12-18(8-10-29-16)21-6-5-20(14-26(21)34-3)30-27(33)17(2)32-11-9-25-23(15-32)22-13-19(28)4-7-24(22)31-25/h4-8,10,12-14,17,31H,9,11,15H2,1-3H3,(H,30,33)/t17-/m0/s1
InChIKeyGTTOGEQXCGPQOF-KRWDZBQOSA-N
XLogP5.07
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
N-(3,4-dimethoxyphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 75400684
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17453700
3,4-dimethoxy-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)benzamide
CID 2107760
N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-methyl-3-pyridin-4-ylpropanamide
CID 53380063
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9431483
8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67325244
8-(4-fluoro-2-methylphenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67325259
N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 53379885
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide (CID 154057947) is (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide is COc1cc(NC(=O)[C@H](C)N2CCc3[nH]c4ccc(F)cc4c3C2)ccc1-c1ccnc(C)c1.
What is the InChIKey of (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The InChIKey is GTTOGEQXCGPQOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-12-18(8-10-29-16)21-6-5-20(14-26(21)34-3)30-27(33)17(2)32-11-9-25-23(15-32)22-13-19(28)4-7-24(22)31-25/h4-8,10,12-14,17,31H,9,11,15H2,1-3H3,(H,30,33)/t17-/m0/s1.
What are the key properties of (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide?
(2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide has a molecular weight of 458.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide is sourced from PubChem (CID 154057947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).