methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate

C26H29N5O4 — CID 10766924

IUPACmethyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIInChI=1S/C26H29N5O4/c1-17-28-20-15-27-13-12-21(20)30(17)14-7-5-6-11-23(32)19-16-31(26(34)29(2)3)22-10-8-9-18(24(19)22)25(33)35-4/h8-10,12-13,15-16H,5-7,11,14H2,1-4H3
InChIKeyDDMRMDXTWFXXQC-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.45
Rot. Bonds8

About methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate

methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate (PubChem CID 10766924) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate
PubChem CID10766924
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIInChI=1S/C26H29N5O4/c1-17-28-20-15-27-13-12-21(20)30(17)14-7-5-6-11-23(32)19-16-31(26(34)29(2)3)22-10-8-9-18(24(19)22)25(33)35-4/h8-10,12-13,15-16H,5-7,11,14H2,1-4H3
InChIKeyDDMRMDXTWFXXQC-UHFFFAOYSA-N
XLogP4.45
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate (CID 10766924) is methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)CCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate?
The InChIKey is DDMRMDXTWFXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17-28-20-15-27-13-12-21(20)30(17)14-7-5-6-11-23(32)19-16-31(26(34)29(2)3)22-10-8-9-18(24(19)22)25(33)35-4/h8-10,12-13,15-16H,5-7,11,14H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]indole-4-carboxylate is sourced from PubChem (CID 10766924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).