3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide

C33H28FN5O3 — CID 18993247

IUPAC3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cc(OCc4ccccc4)ccc23)cc1F
InChIInChI=1S/C33H28FN5O3/c1-21-36-29-17-35-14-13-30(29)38(21)18-24-10-9-23(15-28(24)34)32(40)27-19-39(33(41)37(2)3)31-16-25(11-12-26(27)31)42-20-22-7-5-4-6-8-22/h4-17,19H,18,20H2,1-3H3
InChIKeyRXFKZRUJXQVZLQ-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.22
Rot. Bonds7

About 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide

3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide (PubChem CID 18993247) has the molecular formula C33H28FN5O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide
PubChem CID18993247
Molecular FormulaC33H28FN5O3
Molecular Weight561.62 g/mol
Exact Mass561.22
IUPAC Name3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cc(OCc4ccccc4)ccc23)cc1F
InChIInChI=1S/C33H28FN5O3/c1-21-36-29-17-35-14-13-30(29)38(21)18-24-10-9-23(15-28(24)34)32(40)27-19-39(33(41)37(2)3)31-16-25(11-12-26(27)31)42-20-22-7-5-4-6-8-22/h4-17,19H,18,20H2,1-3H3
InChIKeyRXFKZRUJXQVZLQ-UHFFFAOYSA-N
XLogP6.22
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide?
The IUPAC name of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide (CID 18993247) is 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide.
What is the SMILES notation for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide?
The canonical SMILES for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cc(OCc4ccccc4)ccc23)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide?
The InChIKey is RXFKZRUJXQVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O3/c1-21-36-29-17-35-14-13-30(29)38(21)18-24-10-9-23(15-28(24)34)32(40)27-19-39(33(41)37(2)3)31-16-25(11-12-26(27)31)42-20-22-7-5-4-6-8-22/h4-17,19H,18,20H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide?
3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide is sourced from PubChem (CID 18993247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).