5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole

C19H27ClN2O2 — CID 139252688

IUPAC5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole
SMILESCCCCCCCCC[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H27ClN2O2/c1-2-3-4-5-6-7-8-9-15(14-22(23)24)18-13-21-19-11-10-16(20)12-17(18)19/h10-13,15,21H,2-9,14H2,1H3/t15-/m1/s1
InChIKeyQUARMZLRDOIJJH-OAHLLOKOSA-N
MW350.89 g/mol
LogP6.32
Rot. Bonds11

About 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole

5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole (PubChem CID 139252688) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole
PubChem CID139252688
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole
SMILESCCCCCCCCC[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H27ClN2O2/c1-2-3-4-5-6-7-8-9-15(14-22(23)24)18-13-21-19-11-10-16(20)12-17(18)19/h10-13,15,21H,2-9,14H2,1H3/t15-/m1/s1
InChIKeyQUARMZLRDOIJJH-OAHLLOKOSA-N
XLogP6.32
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole?
The IUPAC name of 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole (CID 139252688) is 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole?
The canonical SMILES for 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole is CCCCCCCCC[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole?
The InChIKey is QUARMZLRDOIJJH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-2-3-4-5-6-7-8-9-15(14-22(23)24)18-13-21-19-11-10-16(20)12-17(18)19/h10-13,15,21H,2-9,14H2,1H3/t15-/m1/s1.
What are the key properties of 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole?
5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole has a molecular weight of 350.89 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole is sourced from PubChem (CID 139252688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).