(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide

C27H38N4O3 — CID 110199223

IUPAC(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
SMILESCC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C27H38N4O3/c1-18(2)27(34)31-14-8-4-3-7-12-28-26(33)22-15-20(16-24(22)31)25(32)29-13-11-19-17-30-23-10-6-5-9-21(19)23/h5-6,9-10,17-18,20,22,24,30H,3-4,7-8,11-16H2,1-2H3,(H,28,33)(H,29,32)/t20-,22-,24+/m1/s1
InChIKeyDFQKXXNMLJZMJW-BKULYWANSA-N
MW466.63 g/mol
LogP3.40
Rot. Bonds5

About (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide

(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide (PubChem CID 110199223) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide.

Molecular Properties

Compound Name(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
PubChem CID110199223
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
SMILESCC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C27H38N4O3/c1-18(2)27(34)31-14-8-4-3-7-12-28-26(33)22-15-20(16-24(22)31)25(32)29-13-11-19-17-30-23-10-6-5-9-21(19)23/h5-6,9-10,17-18,20,22,24,30H,3-4,7-8,11-16H2,1-2H3,(H,28,33)(H,29,32)/t20-,22-,24+/m1/s1
InChIKeyDFQKXXNMLJZMJW-BKULYWANSA-N
XLogP3.40
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
CID 5020167
4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
(2R)-1-(cyclohexanecarbonyl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 94139500
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557817
3-amino-N-[2-(1H-indol-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66009623
2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
CID 156611684
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146249
(3S)-3-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 40972160
4-N-cyclopentyl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145805
N-[2-(1H-indol-3-yl)ethyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26710909

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The IUPAC name of (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide (CID 110199223) is (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide.
What is the SMILES notation for (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The canonical SMILES for (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide is CC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C[C@@H]21.
What is the InChIKey of (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The InChIKey is DFQKXXNMLJZMJW-BKULYWANSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-18(2)27(34)31-14-8-4-3-7-12-28-26(33)22-15-20(16-24(22)31)25(32)29-13-11-19-17-30-23-10-6-5-9-21(19)23/h5-6,9-10,17-18,20,22,24,30H,3-4,7-8,11-16H2,1-2H3,(H,28,33)(H,29,32)/t20-,22-,24+/m1/s1.
What are the key properties of (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide is sourced from PubChem (CID 110199223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).