2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide

C33H28FN5O2 — CID 18993171

IUPAC2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide
SMILESCc1nc2c(Cc3ccc(C(=O)c4cn(CC(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)cc3)nccc2[nH]1
InChIInChI=1S/C33H28FN5O2/c1-20-36-28-14-15-35-29(32(28)37-20)16-21-4-6-23(7-5-21)33(41)27-18-39(19-31(40)38(2)3)30-17-24(10-13-26(27)30)22-8-11-25(34)12-9-22/h4-15,17-18H,16,19H2,1-3H3,(H,36,37)
InChIKeyZWLMKQRSXDPTSB-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.94
Rot. Bonds7

About 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide

2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 18993171) has the molecular formula C33H28FN5O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide
PubChem CID18993171
Molecular FormulaC33H28FN5O2
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC Name2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide
SMILESCc1nc2c(Cc3ccc(C(=O)c4cn(CC(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)cc3)nccc2[nH]1
InChIInChI=1S/C33H28FN5O2/c1-20-36-28-14-15-35-29(32(28)37-20)16-21-4-6-23(7-5-21)33(41)27-18-39(19-31(40)38(2)3)30-17-24(10-13-26(27)30)22-8-11-25(34)12-9-22/h4-15,17-18H,16,19H2,1-3H3,(H,36,37)
InChIKeyZWLMKQRSXDPTSB-UHFFFAOYSA-N
XLogP5.94
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 70112226
methyl 1-carbamoyl-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indole-4-carboxylate
CID 54187380
phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate
CID 70110581
1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
CID 22408302
7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide
CID 70068052
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-2-carboxamide
CID 67761828
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
CID 22861040
N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
2-[4-[[2,6-dimethyl-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 158557883
2-[3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]-N-(3-methoxycyclohexyl)acetamide
CID 110224897
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
CID 22861034

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide (CID 18993171) is 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide is Cc1nc2c(Cc3ccc(C(=O)c4cn(CC(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)cc3)nccc2[nH]1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZWLMKQRSXDPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2/c1-20-36-28-14-15-35-29(32(28)37-20)16-21-4-6-23(7-5-21)33(41)27-18-39(19-31(40)38(2)3)30-17-24(10-13-26(27)30)22-8-11-25(34)12-9-22/h4-15,17-18H,16,19H2,1-3H3,(H,36,37).
What are the key properties of 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide?
2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 545.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 18993171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).