methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate

C26H33N3O4 — CID 146288201

IUPACmethyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate
SMILESCCCCn1ccc2c(N(C(=O)OC(C)(C)C)c3c(C)cc(C(=O)OC)cc3C)nccc21
InChIInChI=1S/C26H33N3O4/c1-8-9-13-28-14-11-20-21(28)10-12-27-23(20)29(25(31)33-26(4,5)6)22-17(2)15-19(16-18(22)3)24(30)32-7/h10-12,14-16H,8-9,13H2,1-7H3
InChIKeyQAGLDFPKNHZTFS-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.31
Rot. Bonds6

About methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate

methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate (PubChem CID 146288201) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate
PubChem CID146288201
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate
SMILESCCCCn1ccc2c(N(C(=O)OC(C)(C)C)c3c(C)cc(C(=O)OC)cc3C)nccc21
InChIInChI=1S/C26H33N3O4/c1-8-9-13-28-14-11-20-21(28)10-12-27-23(20)29(25(31)33-26(4,5)6)22-17(2)15-19(16-18(22)3)24(30)32-7/h10-12,14-16H,8-9,13H2,1-7H3
InChIKeyQAGLDFPKNHZTFS-UHFFFAOYSA-N
XLogP6.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate with MolForge

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Related Compounds

4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)amino]-N,3,5-trimethylbenzamide
CID 146288647
methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate
CID 135308411
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
methyl 1-butylimidazole-2-carboxylate
CID 137346516
tert-butyl 3-[4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]pyridin-1-yl]propanoate
CID 145252260
N-(1-butylpyrrolo[3,2-c]pyridin-4-yl)-5-methyl-2H-benzotriazol-4-amine
CID 146288452
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
methyl 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 23938891
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate (CID 146288201) is methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate is CCCCn1ccc2c(N(C(=O)OC(C)(C)C)c3c(C)cc(C(=O)OC)cc3C)nccc21.
What is the InChIKey of methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate?
The InChIKey is QAGLDFPKNHZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-8-9-13-28-14-11-20-21(28)10-12-27-23(20)29(25(31)33-26(4,5)6)22-17(2)15-19(16-18(22)3)24(30)32-7/h10-12,14-16H,8-9,13H2,1-7H3.
What are the key properties of methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate?
methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate has a molecular weight of 451.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 146288201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).