(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole

C27H20BrN3 — CID 155816934

IUPAC(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESBrC1[C@H](c2c[nH]c3ccccc23)c2c([nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C27H20BrN3/c28-26-23(18-13-29-20-10-4-1-7-15(18)20)24-17-9-3-6-12-22(17)31-27(24)25(26)19-14-30-21-11-5-2-8-16(19)21/h1-14,23,25-26,29-31H/t23-,25+,26?/m1/s1
InChIKeyWGWDIZCURQUFTF-MXYRDWRVSA-N
MW466.38 g/mol
LogP7.17
Rot. Bonds2

About (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole

(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole (PubChem CID 155816934) has the molecular formula C27H20BrN3 and a molecular weight of 466.38 g/mol. Its IUPAC name is (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole.

Molecular Properties

Compound Name(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole
PubChem CID155816934
Molecular FormulaC27H20BrN3
Molecular Weight466.38 g/mol
Exact Mass465.08
IUPAC Name(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESBrC1[C@H](c2c[nH]c3ccccc23)c2c([nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C27H20BrN3/c28-26-23(18-13-29-20-10-4-1-7-15(18)20)24-17-9-3-6-12-22(17)31-27(24)25(26)19-14-30-21-11-5-2-8-16(19)21/h1-14,23,25-26,29-31H/t23-,25+,26?/m1/s1
InChIKeyWGWDIZCURQUFTF-MXYRDWRVSA-N
XLogP7.17
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 10269123
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(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole
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CID 155807475
1-[10-(1H-indol-3-yl)-2,2-dimethyl-4,9,10,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]carbazol-4-yl]ethane-1,2-diol
CID 10202158
3-(3-bromocyclopentyl)-1H-indole
CID 130527678
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(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
CID 102149206
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CID 22833237
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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole?
The IUPAC name of (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole (CID 155816934) is (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole.
What is the SMILES notation for (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole?
The canonical SMILES for (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole is BrC1[C@H](c2c[nH]c3ccccc23)c2c([nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole?
The InChIKey is WGWDIZCURQUFTF-MXYRDWRVSA-N. The full InChI is InChI=1S/C27H20BrN3/c28-26-23(18-13-29-20-10-4-1-7-15(18)20)24-17-9-3-6-12-22(17)31-27(24)25(26)19-14-30-21-11-5-2-8-16(19)21/h1-14,23,25-26,29-31H/t23-,25+,26?/m1/s1.
What are the key properties of (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole?
(1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole has a molecular weight of 466.38 g/mol, XLogP of 7.17, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2-bromo-1,3-bis(1H-indol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole is sourced from PubChem (CID 155816934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).