(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

C30H32N4O3 — CID 58286416

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H32N4O3/c1-30(2,3)23(15-27(35)26-13-18-6-4-5-7-25(18)32-26)29(37)34-17-21-14-22(34)16-33(21)28(36)20-8-9-24-19(12-20)10-11-31-24/h4-13,21-23,31-32H,14-17H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyWWECEFAXFWFNLR-RJGXRXQPSA-N
MW496.61 g/mol
LogP5.01
Rot. Bonds5

About (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286416) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
PubChem CID58286416
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H32N4O3/c1-30(2,3)23(15-27(35)26-13-18-6-4-5-7-25(18)32-26)29(37)34-17-21-14-22(34)16-33(21)28(36)20-8-9-24-19(12-20)10-11-31-24/h4-13,21-23,31-32H,14-17H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyWWECEFAXFWFNLR-RJGXRXQPSA-N
XLogP5.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione with MolForge

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Indolocarbazole deriv. 13c
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286416) is (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The InChIKey is WWECEFAXFWFNLR-RJGXRXQPSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-30(2,3)23(15-27(35)26-13-18-6-4-5-7-25(18)32-26)29(37)34-17-21-14-22(34)16-33(21)28(36)20-8-9-24-19(12-20)10-11-31-24/h4-13,21-23,31-32H,14-17H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 496.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-(1H-indole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).