1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

C35H41FN4O3 — CID 58967664

IUPAC1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-39(34-31(32)9-5-10-33(34)42-2)17-6-18-40-28-13-14-29(40)23-38(22-28)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29+
InChIKeyMHNGPZYDIQNXKY-ISILISOKSA-N
MW584.74 g/mol
LogP5.65
Rot. Bonds12

About 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967664) has the molecular formula C35H41FN4O3 and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967664
Molecular FormulaC35H41FN4O3
Molecular Weight584.74 g/mol
Exact Mass584.32
IUPAC Name1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-39(34-31(32)9-5-10-33(34)42-2)17-6-18-40-28-13-14-29(40)23-38(22-28)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29+
InChIKeyMHNGPZYDIQNXKY-ISILISOKSA-N
XLogP5.65
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide with MolForge

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Related Compounds

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CID 10091392
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 11201613
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 46919792
[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone
CID 49862666
N-(S)-Fenchyl-1-(2-morpholinoethyl)-7-methoxyindole-3-carboxamide
CID 11743928
7-Methoxy-1-(2-morpholinoethyl)-N-((1S,4R)-1,3,3-trimethylbicyclo(2.2.1)heptan-2-yl)-1H-indole-3-carboxamide
CID 71308243
ORG-28611 hydrochloride
CID 72941840
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506251
1-(4-benzoylpiperazin-1-yl)-2-(7-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 44573476
1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
CID 44573477
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-5-methoxy-1H-indole-3-carboxamide;oxalic acid
CID 76332989

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (CID 58967664) is 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is MHNGPZYDIQNXKY-ISILISOKSA-N. The full InChI is InChI=1S/C35H41FN4O3/c1-25-7-3-4-8-26(25)21-37-35(41)32-24-39(34-31(32)9-5-10-33(34)42-2)17-6-18-40-28-13-14-29(40)23-38(22-28)19-20-43-30-15-11-27(36)12-16-30/h3-5,7-12,15-16,24,28-29H,6,13-14,17-23H2,1-2H3,(H,37,41)/t28-,29+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).