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

C22H26N3O2+ — CID 7463718

IUPAC[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
SMILESC[C@H](CCc1ccccc1)[NH2+][C@@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O2/c1-15(10-11-16-6-3-2-4-7-16)23-21-9-5-8-18-19-14-17(25(26)27)12-13-20(19)24-22(18)21/h2-4,6-7,12-15,21,23-24H,5,8-11H2,1H3/p+1/t15-,21-/m1/s1
InChIKeyHHKCYPWQJKYAMI-QVKFZJNVSA-O
MW364.47 g/mol
LogP4.04
Rot. Bonds6

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

[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium (PubChem CID 7463718) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
PubChem CID7463718
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
SMILESC[C@H](CCc1ccccc1)[NH2+][C@@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H25N3O2/c1-15(10-11-16-6-3-2-4-7-16)23-21-9-5-8-18-19-14-17(25(26)27)12-13-20(19)24-22(18)21/h2-4,6-7,12-15,21,23-24H,5,8-11H2,1H3/p+1/t15-,21-/m1/s1
InChIKeyHHKCYPWQJKYAMI-QVKFZJNVSA-O
XLogP4.04
TPSA75.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463689
[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463676
(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)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium
CID 2180633
(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
(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1366741
(1S)-N-(4-methylcyclohexyl)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2261168
6-nitro-3-phenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 20568388
2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol
CID 7463711
2-methoxy-4-[2-[(6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]phenol
CID 2867804

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium?
The IUPAC name of [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium (CID 7463718) is [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium.
What is the SMILES notation for [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium?
The canonical SMILES for [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium is C[C@H](CCc1ccccc1)[NH2+][C@@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21.
What is the InChIKey of [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium?
The InChIKey is HHKCYPWQJKYAMI-QVKFZJNVSA-O. The full InChI is InChI=1S/C22H25N3O2/c1-15(10-11-16-6-3-2-4-7-16)23-21-9-5-8-18-19-14-17(25(26)27)12-13-20(19)24-22(18)21/h2-4,6-7,12-15,21,23-24H,5,8-11H2,1H3/p+1/t15-,21-/m1/s1.
What are the key properties of [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium?
[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium has a molecular weight of 364.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium is sourced from PubChem (CID 7463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).