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

C22H25N3O3 — CID 7463671

IUPAC(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCOc1ccc(C[C@@H](C)N[C@@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C22H25N3O3/c1-14(12-15-6-9-17(28-2)10-7-15)23-21-5-3-4-18-19-13-16(25(26)27)8-11-20(19)24-22(18)21/h6-11,13-14,21,23-24H,3-5,12H2,1-2H3/t14-,21-/m1/s1
InChIKeyLXHZPHAZKBPJHO-SPLOXXLWSA-N
MW379.46 g/mol
LogP4.68
Rot. Bonds6

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

(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 7463671) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID7463671
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCOc1ccc(C[C@@H](C)N[C@@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C22H25N3O3/c1-14(12-15-6-9-17(28-2)10-7-15)23-21-5-3-4-18-19-13-16(25(26)27)8-11-20(19)24-22(18)21/h6-11,13-14,21,23-24H,3-5,12H2,1-2H3/t14-,21-/m1/s1
InChIKeyLXHZPHAZKBPJHO-SPLOXXLWSA-N
XLogP4.68
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1S)-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 7463674
(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1350026
(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
[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463676
(1S)-N-(4-methylcyclohexyl)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2261168
[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463689
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2839198
N-propan-2-yl-6-propan-2-yloxy-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 146600149
N-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 99995344
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 2839197

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 7463671) is (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is COc1ccc(C[C@@H](C)N[C@@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is LXHZPHAZKBPJHO-SPLOXXLWSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(12-15-6-9-17(28-2)10-7-15)23-21-5-3-4-18-19-13-16(25(26)27)8-11-20(19)24-22(18)21/h6-11,13-14,21,23-24H,3-5,12H2,1-2H3/t14-,21-/m1/s1.
What are the key properties of (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 379.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 7463671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).