3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide

C27H28ClFN4O4 — CID 158234691

IUPAC3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1cc(NC(=O)N2[C@H](C(=O)CCc3cccc(Cl)c3F)C[C@@]3(COC)C[C@@H]23)c2ccccc21
InChIInChI=1S/C27H28ClFN4O4/c1-30-25(35)32-14-19(17-7-3-4-9-20(17)32)31-26(36)33-21(12-27(15-37-2)13-23(27)33)22(34)11-10-16-6-5-8-18(28)24(16)29/h3-9,14,21,23H,10-13,15H2,1-2H3,(H,30,35)(H,31,36)/t21-,23+,27-/m0/s1
InChIKeyGEUXQIMZWCXUQQ-AIUHUKMKSA-N
MW527.00 g/mol
LogP4.83
Rot. Bonds7

About 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide

3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide (PubChem CID 158234691) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
PubChem CID158234691
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1cc(NC(=O)N2[C@H](C(=O)CCc3cccc(Cl)c3F)C[C@@]3(COC)C[C@@H]23)c2ccccc21
InChIInChI=1S/C27H28ClFN4O4/c1-30-25(35)32-14-19(17-7-3-4-9-20(17)32)31-26(36)33-21(12-27(15-37-2)13-23(27)33)22(34)11-10-16-6-5-8-18(28)24(16)29/h3-9,14,21,23H,10-13,15H2,1-2H3,(H,30,35)(H,31,36)/t21-,23+,27-/m0/s1
InChIKeyGEUXQIMZWCXUQQ-AIUHUKMKSA-N
XLogP4.83
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide with MolForge

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Related Compounds

3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide
CID 158579152
(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
CID 130322813
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate
CID 159838174
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 134202795
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159817892
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796725

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide (CID 158234691) is 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide is CNC(=O)n1cc(NC(=O)N2[C@H](C(=O)CCc3cccc(Cl)c3F)C[C@@]3(COC)C[C@@H]23)c2ccccc21.
What is the InChIKey of 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is GEUXQIMZWCXUQQ-AIUHUKMKSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-30-25(35)32-14-19(17-7-3-4-9-20(17)32)31-26(36)33-21(12-27(15-37-2)13-23(27)33)22(34)11-10-16-6-5-8-18(28)24(16)29/h3-9,14,21,23H,10-13,15H2,1-2H3,(H,30,35)(H,31,36)/t21-,23+,27-/m0/s1.
What are the key properties of 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide?
3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 158234691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).