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

C23H27N3O4 — CID 1366741

IUPAC(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(11-15-7-10-21(29-2)22(12-15)30-3)24-20-6-4-5-17-18-13-16(26(27)28)8-9-19(18)25-23(17)20/h7-10,12-14,20,24-25H,4-6,11H2,1-3H3/t14-,20+/m0/s1
InChIKeyFCLQLFNDYSYTIK-VBKZILBWSA-N
MW409.49 g/mol
LogP4.69
Rot. Bonds7

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

(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 1366741) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID1366741
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(11-15-7-10-21(29-2)22(12-15)30-3)24-20-6-4-5-17-18-13-16(26(27)28)8-9-19(18)25-23(17)20/h7-10,12-14,20,24-25H,4-6,11H2,1-3H3/t14-,20+/m0/s1
InChIKeyFCLQLFNDYSYTIK-VBKZILBWSA-N
XLogP4.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-[(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
(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
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97496764
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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 1366741) is (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is FCLQLFNDYSYTIK-VBKZILBWSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(11-15-7-10-21(29-2)22(12-15)30-3)24-20-6-4-5-17-18-13-16(26(27)28)8-9-19(18)25-23(17)20/h7-10,12-14,20,24-25H,4-6,11H2,1-3H3/t14-,20+/m0/s1.
What are the key properties of (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 409.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 1366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).