[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium

C22H26N3O3+ — CID 7463689

IUPAC[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
SMILESCOc1ccccc1C[C@@H](C)[NH2+][C@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O3/c1-14(12-15-6-3-4-9-21(15)28-2)23-20-8-5-7-17-18-13-16(25(26)27)10-11-19(18)24-22(17)20/h3-4,6,9-11,13-14,20,23-24H,5,7-8,12H2,1-2H3/p+1/t14-,20+/m1/s1
InChIKeyOQVIKUTVCLJXEI-VLIAUNLRSA-O
MW380.47 g/mol
LogP3.66
Rot. Bonds6

About [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium

[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium (PubChem CID 7463689) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
PubChem CID7463689
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
SMILESCOc1ccccc1C[C@@H](C)[NH2+][C@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O3/c1-14(12-15-6-3-4-9-21(15)28-2)23-20-8-5-7-17-18-13-16(25(26)27)10-11-19(18)24-22(17)20/h3-4,6,9-11,13-14,20,23-24H,5,7-8,12H2,1-2H3/p+1/t14-,20+/m1/s1
InChIKeyOQVIKUTVCLJXEI-VLIAUNLRSA-O
XLogP3.66
TPSA84.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463676
[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
CID 7463718
(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1366741
2-methoxy-4-[2-[(6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]phenol
CID 2867804
2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol
CID 7463711
(1S)-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 7463674
(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 7463671
(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1350026
[(1S,3R)-3-methylcyclopentyl]-[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463638
(1S)-N-(4-methylcyclohexyl)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2261168
6-bromo-N-[(2-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 154949452
[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium
CID 2180633

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium?
The IUPAC name of [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium (CID 7463689) is [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium.
What is the SMILES notation for [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium?
The canonical SMILES for [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium is COc1ccccc1C[C@@H](C)[NH2+][C@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21.
What is the InChIKey of [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium?
The InChIKey is OQVIKUTVCLJXEI-VLIAUNLRSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-14(12-15-6-3-4-9-21(15)28-2)23-20-8-5-7-17-18-13-16(25(26)27)10-11-19(18)24-22(17)20/h3-4,6,9-11,13-14,20,23-24H,5,7-8,12H2,1-2H3/p+1/t14-,20+/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium?
[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium has a molecular weight of 380.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium is sourced from PubChem (CID 7463689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).