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

C27H30N6O4 — CID 10767781

IUPACmethyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C
InChIInChI=1S/C27H30N6O4/c1-17-29-21-14-28-11-8-22(21)33(17)18-9-12-31(13-10-18)16-24(34)20-15-32(27(36)30(2)3)23-7-5-6-19(25(20)23)26(35)37-4/h5-8,11,14-15,18H,9-10,12-13,16H2,1-4H3
InChIKeyGYOXBIRWEXESML-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.53
Rot. Bonds5

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

methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate (PubChem CID 10767781) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate
PubChem CID10767781
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C
InChIInChI=1S/C27H30N6O4/c1-17-29-21-14-28-11-8-22(21)33(17)18-9-12-31(13-10-18)16-24(34)20-15-32(27(36)30(2)3)23-7-5-6-19(25(20)23)26(35)37-4/h5-8,11,14-15,18H,9-10,12-13,16H2,1-4H3
InChIKeyGYOXBIRWEXESML-UHFFFAOYSA-N
XLogP3.53
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate (CID 10767781) is methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate?
The InChIKey is GYOXBIRWEXESML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-17-29-21-14-28-11-8-22(21)33(17)18-9-12-31(13-10-18)16-24(34)20-15-32(27(36)30(2)3)23-7-5-6-19(25(20)23)26(35)37-4/h5-8,11,14-15,18H,9-10,12-13,16H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]acetyl]indole-4-carboxylate is sourced from PubChem (CID 10767781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).