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

C29H27N5O4 — CID 10601750

IUPACmethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2CC(=O)N(C)C
InChIInChI=1S/C29H27N5O4/c1-18-31-23-14-30-13-12-24(23)34(18)15-19-8-10-20(11-9-19)28(36)22-16-33(17-26(35)32(2)3)25-7-5-6-21(27(22)25)29(37)38-4/h5-14,16H,15,17H2,1-4H3
InChIKeyQWRZFPWDMNOMCA-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.85
Rot. Bonds7

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

methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10601750) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10601750
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Namemethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2CC(=O)N(C)C
InChIInChI=1S/C29H27N5O4/c1-18-31-23-14-30-13-12-24(23)34(18)15-19-8-10-20(11-9-19)28(36)22-16-33(17-26(35)32(2)3)25-7-5-6-21(27(22)25)29(37)38-4/h5-14,16H,15,17H2,1-4H3
InChIKeyQWRZFPWDMNOMCA-UHFFFAOYSA-N
XLogP3.85
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10601750) is methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2CC(=O)N(C)C.
What is the InChIKey of methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is QWRZFPWDMNOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-18-31-23-14-30-13-12-24(23)34(18)15-19-8-10-20(11-9-19)28(36)22-16-33(17-26(35)32(2)3)25-7-5-6-21(27(22)25)29(37)38-4/h5-14,16H,15,17H2,1-4H3.
What are the key properties of methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(dimethylamino)-2-oxoethyl]-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10601750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).