N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C24H31ClN4O2 — CID 169419720

IUPACN-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3[nH]c4ccc(Cl)cc4c3C)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H31ClN4O2/c1-14-19-9-18(25)6-7-20(19)27-21(14)13-28-11-16-8-17(12-28)23(10-26-15(2)30)29-22(16)4-3-5-24(29)31/h6-7,9,16-17,22-23,27H,3-5,8,10-13H2,1-2H3,(H,26,30)/t16-,17+,22+,23+/m1/s1
InChIKeyORISXQRGKZSFMN-IFOZNXLVSA-N
MW442.99 g/mol
LogP3.47
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 169419720) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID169419720
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC NameN-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3[nH]c4ccc(Cl)cc4c3C)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H31ClN4O2/c1-14-19-9-18(25)6-7-20(19)27-21(14)13-28-11-16-8-17(12-28)23(10-26-15(2)30)29-22(16)4-3-5-24(29)31/h6-7,9,16-17,22-23,27H,3-5,8,10-13H2,1-2H3,(H,26,30)/t16-,17+,22+,23+/m1/s1
InChIKeyORISXQRGKZSFMN-IFOZNXLVSA-N
XLogP3.47
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 169419720) is N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3[nH]c4ccc(Cl)cc4c3C)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is ORISXQRGKZSFMN-IFOZNXLVSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-14-19-9-18(25)6-7-20(19)27-21(14)13-28-11-16-8-17(12-28)23(10-26-15(2)30)29-22(16)4-3-5-24(29)31/h6-7,9,16-17,22-23,27H,3-5,8,10-13H2,1-2H3,(H,26,30)/t16-,17+,22+,23+/m1/s1.
What are the key properties of N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 442.99 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 169419720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).