(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole

C31H23N3O2 — CID 177425594

IUPAC(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESO=[N+]([O-])c1ccc([C@@H]2c3c([nH]c4ccccc34)[C@H](c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H23N3O2/c35-34(36)21-16-14-20(15-17-21)28-27(19-8-2-1-3-9-19)30(24-18-32-25-12-6-4-10-22(24)25)31-29(28)23-11-5-7-13-26(23)33-31/h1-18,27-28,30,32-33H/t27-,28-,30+/m0/s1
InChIKeyREMMFFLFXIUZGN-TWLDFKIOSA-N
MW469.54 g/mol
LogP7.62
Rot. Bonds4

About (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole

(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (PubChem CID 177425594) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole.

Molecular Properties

Compound Name(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole
PubChem CID177425594
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESO=[N+]([O-])c1ccc([C@@H]2c3c([nH]c4ccccc34)[C@H](c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H23N3O2/c35-34(36)21-16-14-20(15-17-21)28-27(19-8-2-1-3-9-19)30(24-18-32-25-12-6-4-10-22(24)25)31-29(28)23-11-5-7-13-26(23)33-31/h1-18,27-28,30,32-33H/t27-,28-,30+/m0/s1
InChIKeyREMMFFLFXIUZGN-TWLDFKIOSA-N
XLogP7.62
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole?
The IUPAC name of (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (CID 177425594) is (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole.
What is the SMILES notation for (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole?
The canonical SMILES for (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole is O=[N+]([O-])c1ccc([C@@H]2c3c([nH]c4ccccc34)[C@H](c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole?
The InChIKey is REMMFFLFXIUZGN-TWLDFKIOSA-N. The full InChI is InChI=1S/C31H23N3O2/c35-34(36)21-16-14-20(15-17-21)28-27(19-8-2-1-3-9-19)30(24-18-32-25-12-6-4-10-22(24)25)31-29(28)23-11-5-7-13-26(23)33-31/h1-18,27-28,30,32-33H/t27-,28-,30+/m0/s1.
What are the key properties of (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole?
(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole has a molecular weight of 469.54 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole is sourced from PubChem (CID 177425594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).