2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol

C22H25N3O4 — CID 7463711

IUPAC2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol
SMILESCOc1cc(C[C@H](C)N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)ccc1O
InChIInChI=1S/C22H25N3O4/c1-13(10-14-6-9-20(26)21(11-14)29-2)23-19-5-3-4-16-17-12-15(25(27)28)7-8-18(17)24-22(16)19/h6-9,11-13,19,23-24,26H,3-5,10H2,1-2H3/t13-,19-/m0/s1
InChIKeyDFJOKNIZMAGTLK-DJJJIMSYSA-N
MW395.46 g/mol
LogP4.39
Rot. Bonds6

About 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol

2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol (PubChem CID 7463711) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol
PubChem CID7463711
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol
SMILESCOc1cc(C[C@H](C)N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)ccc1O
InChIInChI=1S/C22H25N3O4/c1-13(10-14-6-9-20(26)21(11-14)29-2)23-19-5-3-4-16-17-12-15(25(27)28)7-8-18(17)24-22(16)19/h6-9,11-13,19,23-24,26H,3-5,10H2,1-2H3/t13-,19-/m0/s1
InChIKeyDFJOKNIZMAGTLK-DJJJIMSYSA-N
XLogP4.39
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methoxy-4-[2-[(6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]phenol
CID 2867804
(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-[(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
[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463676
[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463689
(1S)-N-(4-methylcyclohexyl)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2261168
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2839198
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 2839197
[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
CID 7463718
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97496764

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol?
The IUPAC name of 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol (CID 7463711) is 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol?
The canonical SMILES for 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol is COc1cc(C[C@H](C)N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)ccc1O.
What is the InChIKey of 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol?
The InChIKey is DFJOKNIZMAGTLK-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13(10-14-6-9-20(26)21(11-14)29-2)23-19-5-3-4-16-17-12-15(25(27)28)7-8-18(17)24-22(16)19/h6-9,11-13,19,23-24,26H,3-5,10H2,1-2H3/t13-,19-/m0/s1.
What are the key properties of 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol?
2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol has a molecular weight of 395.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2S)-2-[[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]propyl]phenol is sourced from PubChem (CID 7463711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).