[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

C37H36FN5O4 — CID 123411887

IUPAC[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OCC(CNC(=O)OC(C)(C)C)Cc4c[nH]c5ccccc45)n3c2)ccc1F
InChIInChI=1S/C37H36FN5O4/c1-23-16-25(12-14-31(23)38)33-30(9-7-15-39-33)26-11-13-28-20-41-34(43(28)21-26)35(44)46-22-24(18-42-36(45)47-37(2,3)4)17-27-19-40-32-10-6-5-8-29(27)32/h5-16,19-21,24,40H,17-18,22H2,1-4H3,(H,42,45)
InChIKeyQKEQHJALRRPQPW-UHFFFAOYSA-N
MW633.72 g/mol
LogP7.53
Rot. Bonds9

About [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (PubChem CID 123411887) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
PubChem CID123411887
Molecular FormulaC37H36FN5O4
Molecular Weight633.72 g/mol
Exact Mass633.28
IUPAC Name[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OCC(CNC(=O)OC(C)(C)C)Cc4c[nH]c5ccccc45)n3c2)ccc1F
InChIInChI=1S/C37H36FN5O4/c1-23-16-25(12-14-31(23)38)33-30(9-7-15-39-33)26-11-13-28-20-41-34(43(28)21-26)35(44)46-22-24(18-42-36(45)47-37(2,3)4)17-27-19-40-32-10-6-5-8-29(27)32/h5-16,19-21,24,40H,17-18,22H2,1-4H3,(H,42,45)
InChIKeyQKEQHJALRRPQPW-UHFFFAOYSA-N
XLogP7.53
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 70682466
(1R,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030232
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780285
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 44716507
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 44716508
(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127033869
US11420958, Ex. No. 303
CID 154640151
methyl N-[(1S)-1-[[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridyl]carbamoyl]-2,2-bis(4-fluorophenyl)ethyl]carbamate
CID 129905342
2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 46912565
N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023960
methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate
CID 59410554
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 59985192

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (CID 123411887) is [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is Cc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OCC(CNC(=O)OC(C)(C)C)Cc4c[nH]c5ccccc45)n3c2)ccc1F.
What is the InChIKey of [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The InChIKey is QKEQHJALRRPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4/c1-23-16-25(12-14-31(23)38)33-30(9-7-15-39-33)26-11-13-28-20-41-34(43(28)21-26)35(44)46-22-24(18-42-36(45)47-37(2,3)4)17-27-19-40-32-10-6-5-8-29(27)32/h5-16,19-21,24,40H,17-18,22H2,1-4H3,(H,42,45).
What are the key properties of [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
[2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate has a molecular weight of 633.72 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-ylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 123411887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).