propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

C30H29N5O4 — CID 10720833

IUPACpropan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)OC(C)C)c23)cc1
InChIInChI=1S/C30H29N5O4/c1-18(2)39-29(37)22-7-6-8-26-27(22)23(17-35(26)30(38)33(4)5)28(36)21-11-9-20(10-12-21)16-34-19(3)32-24-15-31-14-13-25(24)34/h6-15,17-18H,16H2,1-5H3
InChIKeyQAJKNEODIARJGW-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.07
Rot. Bonds6

About propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10720833) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10720833
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Namepropan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)OC(C)C)c23)cc1
InChIInChI=1S/C30H29N5O4/c1-18(2)39-29(37)22-7-6-8-26-27(22)23(17-35(26)30(38)33(4)5)28(36)21-11-9-20(10-12-21)16-34-19(3)32-24-15-31-14-13-25(24)34/h6-15,17-18H,16H2,1-5H3
InChIKeyQAJKNEODIARJGW-UHFFFAOYSA-N
XLogP5.07
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10720833) is propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)OC(C)C)c23)cc1.
What is the InChIKey of propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is QAJKNEODIARJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-18(2)39-29(37)22-7-6-8-26-27(22)23(17-35(26)30(38)33(4)5)28(36)21-11-9-20(10-12-21)16-34-19(3)32-24-15-31-14-13-25(24)34/h6-15,17-18H,16H2,1-5H3.
What are the key properties of propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).