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

C30H27N5O4 — CID 10554008

IUPACmethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N1CCCC1
InChIInChI=1S/C30H27N5O4/c1-19-32-24-16-31-13-12-25(24)34(19)17-20-8-10-21(11-9-20)28(36)23-18-35(30(38)33-14-3-4-15-33)26-7-5-6-22(27(23)26)29(37)39-2/h5-13,16,18H,3-4,14-15,17H2,1-2H3
InChIKeyKFZIJZITIGNILT-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.82
Rot. Bonds5

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

methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (PubChem CID 10554008) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
PubChem CID10554008
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Namemethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N1CCCC1
InChIInChI=1S/C30H27N5O4/c1-19-32-24-16-31-13-12-25(24)34(19)17-20-8-10-21(11-9-20)28(36)23-18-35(30(38)33-14-3-4-15-33)26-7-5-6-22(27(23)26)29(37)39-2/h5-13,16,18H,3-4,14-15,17H2,1-2H3
InChIKeyKFZIJZITIGNILT-UHFFFAOYSA-N
XLogP4.82
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The IUPAC name of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate (CID 10554008) is methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The canonical SMILES for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N1CCCC1.
What is the InChIKey of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
The InChIKey is KFZIJZITIGNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-19-32-24-16-31-13-12-25(24)34(19)17-20-8-10-21(11-9-20)28(36)23-18-35(30(38)33-14-3-4-15-33)26-7-5-6-22(27(23)26)29(37)39-2/h5-13,16,18H,3-4,14-15,17H2,1-2H3.
What are the key properties of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate?
methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-(pyrrolidine-1-carbonyl)indole-4-carboxylate is sourced from PubChem (CID 10554008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).